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>
FDB020651
> <DATABASE_NAME>
foodb
> <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
> <FOODB_ID>
FDB020651
> <GENERIC_NAME>
N-Feruloylaspartic acid
$$$$