Mrv0541 05061311412D
10 9 0 0 0 0 999 V2000
-2.4750 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
4 3 2 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 2 0 0 0 0
8 5 1 0 0 0 0
9 6 2 0 0 0 0
10 2 1 0 0 0 0
10 6 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019919
> <DATABASE_NAME>
foodb
> <SMILES>
CCOC(=O)\C=C/C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3-
> <INCHI_KEY>
XLYMOEINVGRTEX-ARJAWSKDSA-N
> <FORMULA>
C6H8O4
> <MOLECULAR_WEIGHT>
144.1253
> <EXACT_MASS>
144.042258744
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
13.422244569061608
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2Z)-4-ethoxy-4-oxobut-2-enoic acid
> <ALOGPS_LOGP>
0.86
> <JCHEM_LOGP>
0.6951210126666666
> <ALOGPS_LOGS>
-0.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0787403645946103
> <JCHEM_PKA_STRONGEST_BASIC>
-6.834751266595363
> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994
> <JCHEM_REFRACTIVITY>
34.1247
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.52e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-4-ethoxy-4-oxobut-2-enoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019919
> <GENERIC_NAME>
Ethyl hydrogen fumarate
$$$$