Mrv0541 02241211532D          

 22 22  0  0  0  0            999 V2000
   -3.9321   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178   -0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891   -0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178    0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891    0.4122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591   -0.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749   -1.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749    1.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033972

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(\C=C\C(=O)NC(CC(O)=O)C(O)=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H15NO7/c1-22-11-6-8(2-4-10(11)16)3-5-12(17)15-9(14(20)21)7-13(18)19/h2-6,9,16H,7H2,1H3,(H,15,17)(H,18,19)(H,20,21)/b5-3+

> <INCHI_KEY>
SLAOOTKASUKZIE-HWKANZROSA-N

> <FORMULA>
C14H15NO7

> <MOLECULAR_WEIGHT>
309.2714

> <EXACT_MASS>
309.084851839

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
29.80642401356556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]butanedioic acid

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
0.4965187653333337

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.159995751377483

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.179321999236103

> <JCHEM_PKA_STRONGEST_BASIC>
0.6921545987757003

> <JCHEM_POLAR_SURFACE_AREA>
133.16

> <JCHEM_REFRACTIVITY>
74.83680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]butanedioic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-Feruloylaspartic acid

> <CAS>
135068-96-1

$$$$