Mrv0541 02081302082D          

 10 11  0  0  0  0            999 V2000
   -2.6057    0.9122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1214    0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593    1.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858    1.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7451    1.7233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364    0.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056    0.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243    0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666    2.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031    2.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  2  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  7  8  1  0  0  0  0
  4  3  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
  1  5  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM024361

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1[C@@H]2CCC1(O)CCC2

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO/c1-9-7-3-2-5-8(9,10)6-4-7/h7,10H,2-6H2,1H3/t7-,8?/m0/s1

> <INCHI_KEY>
BKWVNPXVPQOROM-JAMMHHFISA-N

> <FORMULA>
C8H15NO

> <MOLECULAR_WEIGHT>
141.2108

> <EXACT_MASS>
141.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.0250461212512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-8-methyl-8-azabicyclo[3.2.1]octan-1-ol

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.9187802303333327

> <ALOGPS_LOGS>
0.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.212127692903628

> <JCHEM_PKA_STRONGEST_BASIC>
9.013518361442477

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
40.6996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-8-methyl-8-azabicyclo[3.2.1]octan-1-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Physoperuvine

> <CAS>
60723-27-5

> <TYPES>
PFAS; Phytotoxin

$$$$