Mrv0541 05061304452D          

 29 30  0  0  0  0            999 V2000
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  2  0  0  0  0
 16 11  1  0  0  0  0
 17  9  1  0  0  0  0
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 19 10  1  0  0  0  0
 20 13  1  0  0  0  0
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 22 13  1  0  0  0  0
 22 19  2  0  0  0  0
 23 16  1  0  0  0  0
 23 20  2  0  0  0  0
 24 17  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  2  0  0  0  0
 28 21  1  0  0  0  0
 29  1  1  0  0  0  0
 29 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023084

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(\O)=N\C\C(O)=N\C(CC2=CC=CC=C2)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N2O6/c1-29-18-12-15(7-9-17(18)24)8-10-19(25)22-13-20(26)23-16(21(27)28)11-14-5-3-2-4-6-14/h2-10,12,16,24H,11,13H2,1H3,(H,22,25)(H,23,26)(H,27,28)/b10-8+

> <INCHI_KEY>
RMZPPYWIJILVLC-CSKARUKUSA-N

> <FORMULA>
C21H22N2O6

> <MOLECULAR_WEIGHT>
398.4092

> <EXACT_MASS>
398.147786446

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
41.93279104408079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(Z)-{1-hydroxy-2-[(Z)-[(2E)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino]ethylidene}amino]-3-phenylpropanoic acid

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
3.087061252606326

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.573200983363189

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8815493283611526

> <JCHEM_PKA_STRONGEST_BASIC>
2.7100962647840885

> <JCHEM_POLAR_SURFACE_AREA>
131.94000000000003

> <JCHEM_REFRACTIVITY>
107.26729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(Z)-{1-hydroxy-2-[(Z)-[(2E)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino]ethylidene}amino]-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-Feruloylglycyl-L-phenylalanine

> <CAS>
40747-82-8

$$$$