Mrv1572004191601172D          

 17 17  0  0  0  0            999 V2000
    3.3257    0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622    1.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142    0.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552    0.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593   -0.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678    0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329   -1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466   -0.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    0.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -0.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5523   -0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968    0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -1.0050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1398   -1.1720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968    1.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113   -0.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3293    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16  1  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004328

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.COC(=O)C(N)CC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O2.ClH/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;/h2-5,7,10,14H,6,13H2,1H3;1H

> <INCHI_KEY>
XNFNGGQRDXFYMM-UHFFFAOYSA-N

> <FORMULA>
C12H15ClN2O2

> <MOLECULAR_WEIGHT>
254.71

> <EXACT_MASS>
254.0822054

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.400267428505487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-amino-3-(1H-indol-3-yl)propanoate hydrochloride

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.3222711020000006

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.14566965962109

> <JCHEM_PKA_STRONGEST_BASIC>
6.917457895433931

> <JCHEM_POLAR_SURFACE_AREA>
68.11

> <JCHEM_REFRACTIVITY>
60.9719

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-amino-3-(1H-indol-3-yl)propanoate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ammonium carbamate

> <CAS>
1111-78-0

> <SYNONYMS>
Carbamic acid, ammonium salt (1:1)

$$$$