Mrv0541 02241203552D          

 11 11  0  0  0  0            999 V2000
    9.2496  -11.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1074  -12.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3930  -12.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3930  -11.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8219  -11.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1074  -11.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6785  -12.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6785  -11.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5364  -11.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9640  -12.7920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9640  -11.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  6  2  0  0  0  0
  2  3  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012309

> <DATABASE_NAME>
bmdb

> <SMILES>
COC1=CC(CN)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3

> <INCHI_KEY>
WRPWWVNUCXQDQV-UHFFFAOYSA-N

> <FORMULA>
C8H11NO2

> <MOLECULAR_WEIGHT>
153.1784

> <EXACT_MASS>
153.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.1645933143646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(aminomethyl)-2-methoxyphenol

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
0.1998990045344844

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.098778006593522

> <JCHEM_PKA_STRONGEST_BASIC>
9.257512626286898

> <JCHEM_POLAR_SURFACE_AREA>
55.480000000000004

> <JCHEM_REFRACTIVITY>
42.9755

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vanillylamine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012309

> <GENERIC_NAME>
Vanillylamine

$$$$