Mrv1652306031605562D          

  7  6  0  0  0  0            999 V2000
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042538

> <DATABASE_NAME>
chemdb

> <SMILES>
NCCOB(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C2H8BNO3/c4-1-2-7-3(5)6/h5-6H,1-2,4H2

> <INCHI_KEY>
JCAYXDKNUSEQRT-UHFFFAOYSA-N

> <FORMULA>
C2H8BNO3

> <MOLECULAR_WEIGHT>
104.9

> <EXACT_MASS>
105.059723

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.549961772622225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)boronic acid

> <ALOGPS_LOGP>
-1.30

> <JCHEM_LOGP>
-1.2951940115572291

> <ALOGPS_LOGS>
0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.326511209621902

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.338659849185717

> <JCHEM_PKA_STRONGEST_BASIC>
9.335114513512767

> <JCHEM_POLAR_SURFACE_AREA>
75.71000000000001

> <JCHEM_REFRACTIVITY>
20.125899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxyboronic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
monoethanolamine borate

> <CAS>
68130-12-1

$$$$