Mrv0541 02241203472D          

 10 10  0  0  0  0            999 V2000
   13.5922  -11.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7672  -11.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5922  -13.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8295  -12.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0045  -12.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3547  -12.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7672  -13.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2420  -11.6063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5297  -12.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3547  -13.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  2  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012153

> <DATABASE_NAME>
bmdb

> <SMILES>
NCC1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO2/c8-4-5-1-2-6(9)7(10)3-5/h1-3,9-10H,4,8H2

> <INCHI_KEY>
YFMPSMITLLBENU-UHFFFAOYSA-N

> <FORMULA>
C7H9NO2

> <MOLECULAR_WEIGHT>
139.1519

> <EXACT_MASS>
139.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.192969872248408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(aminomethyl)benzene-1,2-diol

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-0.06608432515545529

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.704290299478274

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.60870580189551

> <JCHEM_PKA_STRONGEST_BASIC>
8.779307594877933

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
38.493199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxybenzylamine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012153

> <GENERIC_NAME>
3,4-Dihydroxybenzylamine

$$$$