1364
  Mrv0541 02231215242D          

 12 12  0  0  1  0            999 V2000
    1.6500    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  3  2  1  1  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3040

> <DATABASE_NAME>
t3db

> <SMILES>
CN[C@@H](C)[C@H](O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1

> <INCHI_KEY>
KWGRBVOPPLSCSI-WPRPVWTQSA-N

> <FORMULA>
C10H15NO

> <MOLECULAR_WEIGHT>
165.2322

> <EXACT_MASS>
165.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.796313018057113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.3178347283333334

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.889531450472283

> <JCHEM_PKA_STRONGEST_BASIC>
9.524908674853327

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
49.68730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ephedrine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3040

> <NAME>
Ephedrine

> <CAS>
299-42-3

> <SYNONYMS>
(-)-Ephedrine; (1R,2S)-1-Phenyl-1-hydroxy-2-methylaminopropane; L(-)-Ephedrine; L-Ephedrine; L-erythro-2-(Methylamino)-1-phenylpropan-1-ol

> <TYPES>
Organic Compound; Amine; Drug; Vasoconstrictor Agent; Adrenergic Agent; Central Nervous System Stimulant; Sympathomimetic; Metabolite; Synthetic Compound

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