Mrv0541 08131209282D
10 9 0 0 0 0 999 V2000
2.0625 -0.7145 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
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
1.2375 0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
4 1 1 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
7 5 2 0 0 0 0
8 5 1 0 0 0 0
9 2 1 0 0 0 0
10 3 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000980
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H]\C(=C(/[H])C(O)=O)C(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C5H6O3/c1-4(6)2-3-5(7)8/h2-3H,1H3,(H,7,8)/b3-2-
> <INCHI_KEY>
XGTKSWVCNVUVHG-IHWYPQMZSA-N
> <FORMULA>
C5H6O3
> <MOLECULAR_WEIGHT>
114.0993
> <EXACT_MASS>
114.031694058
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
10.497647390902229
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2Z)-4-oxopent-2-enoic acid
> <ALOGPS_LOGP>
0.31
> <JCHEM_LOGP>
0.2887111913333334
> <ALOGPS_LOGS>
-0.47
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
19.870271336347308
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.226656271176779
> <JCHEM_PKA_STRONGEST_BASIC>
-6.922879032454119
> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005
> <JCHEM_REFRACTIVITY>
28.1581
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.85e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
cis-acetylacrylic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20132
> <GENERIC_NAME>
cis-Acetylacrylate
$$$$