Mrv0541 02241210062D          

 22 23  0  0  0  0            999 V2000
   -2.8398    0.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012   -0.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398   -0.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974   -0.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2437    0.8634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6126    0.4510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -0.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550   -0.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550   -1.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2220    1.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    0.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -0.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219   -1.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740   -0.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9829    0.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2437   -1.2773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
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 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027126

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(CNC(=O)\C=C\C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17NO4/c19-14-6-1-12(2-7-14)3-10-17(22)18-11-16(21)13-4-8-15(20)9-5-13/h1-10,16,19-21H,11H2,(H,18,22)/b10-3+

> <INCHI_KEY>
VATOSFCFMOPAHX-XCVCLJGOSA-N

> <FORMULA>
C17H17NO4

> <MOLECULAR_WEIGHT>
299.3212

> <EXACT_MASS>
299.115758037

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.976016215083124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
2.0398272439999996

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.747615234626899

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.144032638908278

> <JCHEM_PKA_STRONGEST_BASIC>
1.1087055393622485

> <JCHEM_POLAR_SURFACE_AREA>
89.79

> <JCHEM_REFRACTIVITY>
84.3157

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-trans-p-Coumaroyloctopamine

> <CAS>
66648-45-1

$$$$