Mrv0541 02241218352D          

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M  END
> <DATABASE_ID>
CHEM034222

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(\C=C(/C(=O)NCCC2=CC=C(O)C=C2)C2=CC(OC)=C(O)C(OC)=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H27NO7/c1-32-22-13-17(6-9-21(22)29)12-20(18-14-23(33-2)25(30)24(15-18)34-3)26(31)27-11-10-16-4-7-19(28)8-5-16/h4-9,12-15,28-30H,10-11H2,1-3H3,(H,27,31)/b20-12-

> <INCHI_KEY>
VEUGFVRUMOLGFJ-NDENLUEZSA-N

> <FORMULA>
C26H27NO7

> <MOLECULAR_WEIGHT>
465.4951

> <EXACT_MASS>
465.178752223

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
49.219944523972096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.850332067666667

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.452492087049746

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.81216688111417

> <JCHEM_PKA_STRONGEST_BASIC>
1.3920825142575048

> <JCHEM_POLAR_SURFACE_AREA>
117.48

> <JCHEM_REFRACTIVITY>
128.93079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
(E)-Squamosamide

> <CAS>
142750-35-4

$$$$