Mrv0541 02241209572D          

 30 31  0  0  0  0            999 V2000
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   -1.0685    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538    0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740    0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886    0.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4964    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2110    0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4964   -0.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9242    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027672

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC=C(\C=C\C(=O)NCCCCNC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O6/c25-17-7-3-15(13-19(17)27)5-9-21(29)23-11-1-2-12-24-22(30)10-6-16-4-8-18(26)20(28)14-16/h3-10,13-14,25-28H,1-2,11-12H2,(H,23,29)(H,24,30)/b9-5+,10-6+

> <INCHI_KEY>
WKIWXOKCKNMLIX-NXZHAISVSA-N

> <FORMULA>
C22H24N2O6

> <MOLECULAR_WEIGHT>
412.4358

> <EXACT_MASS>
412.16343651

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.78396589216702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(3,4-dihydroxyphenyl)-N-{4-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]butyl}prop-2-enamide

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.2971756039999995

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.521366129152621

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.919647870714906

> <JCHEM_PKA_STRONGEST_BASIC>
1.8237325147857895

> <JCHEM_POLAR_SURFACE_AREA>
139.12

> <JCHEM_REFRACTIVITY>
115.02220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(3,4-dihydroxyphenyl)-N-{4-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]butyl}prop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dicaffeoylputrescine

> <CAS>
60422-23-3

$$$$