Mrv0541 05061309062D          

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   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CDB006402

> <DATABASE_NAME>
CDB

> <SMILES>
COC1=C(O)C=CC(\C=C/C(/O)=N/CCC2=CC=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5-

> <INCHI_KEY>
NPNNKDMSXVRADT-UITAMQMPSA-N

> <FORMULA>
C18H19NO4

> <MOLECULAR_WEIGHT>
313.3478

> <EXACT_MASS>
313.131408101

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.822034820731396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z,2Z)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propa-2-enimidic acid

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.620756252333333

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.386374784984497

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.58430193677384

> <JCHEM_PKA_STRONGEST_BASIC>
4.850258367533686

> <JCHEM_POLAR_SURFACE_AREA>
82.28000000000002

> <JCHEM_REFRACTIVITY>
90.09309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z,2Z)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propa-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB006402

> <GENERIC_NAME>
N-cis-Feruloyltyramine

$$$$