Mrv0541 01211515272D
8 7 0 0 0 0 999 V2000
-0.1914 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 1.1270 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
1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 1.1270 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
2.6664 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 4 2 0 0 0 0
7 5 1 0 0 0 0
8 5 2 0 0 0 0
M CHG 1 7 -1
M END
> <DATABASE_ID>
MMDBc0054185
> <DATABASE_NAME>
MIME
> <SMILES>
[O-]C(=O)C(=O)CC=C
> <INCHI_IDENTIFIER>
InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)/p-1
> <INCHI_KEY>
NOXRYJAWRSNUJD-UHFFFAOYSA-M
> <FORMULA>
C5H5O3
> <MOLECULAR_WEIGHT>
113.093
> <EXACT_MASS>
113.024417601
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
9.978679676711085
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-oxopent-4-enoate
> <ALOGPS_LOGP>
-0.21
> <JCHEM_LOGP>
0.9069904789999996
> <ALOGPS_LOGS>
-0.77
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
17.184491007451115
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2596040906321644
> <JCHEM_PKA_STRONGEST_BASIC>
-9.744655225383859
> <JCHEM_POLAR_SURFACE_AREA>
57.199999999999996
> <JCHEM_REFRACTIVITY>
38.098800000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.21e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
oxopent-4-enoate
> <JCHEM_VEBER_RULE>
0
$$$$