Mrv1652305261923542D          

 10 10  0  0  0  0            999 V2000
   -0.1436    0.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1436    0.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669    1.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579    1.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541   -1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783   -1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773    0.9108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1436   -1.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001065

> <DATABASE_NAME>
bmdb

> <SMILES>
NCC(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2

> <INCHI_KEY>
ULSIYEODSMZIPX-UHFFFAOYSA-N

> <FORMULA>
C8H11NO

> <MOLECULAR_WEIGHT>
137.179

> <EXACT_MASS>
137.084063979

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.182776421954346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-1-phenylethan-1-ol

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
0.46867930999999985

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.12832574116739

> <JCHEM_PKA_STRONGEST_BASIC>
9.128712325389454

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
40.4939

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β phenylethanolamine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001065

> <GENERIC_NAME>
2-Hydroxyphenethylamine

> <SYNONYMS>
2-Amino-1-phenyl-1-ethanol; 2-Amino-1-phenylethanol; 2-Amino-1-phenylethanol-1; 2-Hydroxy-2-phenylethylamine; 2-Phenyl-2-hydroxyethylamine; alpha-(Aminomethyl)benzyl alcohol; b-Hydroxyphenethylamine; beta-hydroxy-beta-phenyl-Ethylamine; beta-Hydroxy-beta-phenylethylamine; beta-hydroxy-Phenethylamine; beta-Hydroxyphenethylamine; beta-Hydroxyphenylethylamine; beta-Phenethanolamine; beta-Phenylethanolamine; Bisnorephedrine; dl-beta-Phenyl-beta-hydroxyethylamine; hydroxyethylamine; Phenethanolamine; Phenylethanolamine

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