Mrv1652304171820582D          

 12 12  0  0  0  0            999 V2000
10000.336710000.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.051510000.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.764210000.8239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.479010000.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.480910000.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4809 9999.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.623910000.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.909410000.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.194910000.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1948 9999.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9093 9999.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6239 9999.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10  6  1  0  0  0  0
  9  5  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026839

> <DATABASE_NAME>
chemdb

> <SMILES>
CNCCC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3

> <INCHI_KEY>
NGKZFDYBISXGGS-UHFFFAOYSA-N

> <FORMULA>
C9H13NO2

> <MOLECULAR_WEIGHT>
167.205

> <EXACT_MASS>
167.094628665

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.290375582591437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(methylamino)ethyl]benzene-1,2-diol

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
0.3241027298187683

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.925164459933665

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.26837052124877

> <JCHEM_PKA_STRONGEST_BASIC>
10.287088286301246

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
48.0228

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyldopamine

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-(beta-Methylaminoethyl)catechol

> <CAS>
501-15-5

$$$$