Mrv1533007131514082D
12 12 0 0 0 0 999 V2000
1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1467 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4652 -0.8227 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.8612 1.9393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1467 3.1768 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.3297 -0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 2.3518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
3 2 2 0 0 0 0
4 1 2 0 0 0 0
5 2 1 0 0 0 0
6 4 1 0 0 0 0
7 4 1 0 0 0 0
8 5 2 0 0 0 0
9 5 1 0 0 0 0
10 6 2 0 0 0 0
11 3 1 0 0 0 0
11 6 1 0 0 0 0
12 2 1 0 0 0 0
M CHG 1 9 -1
M END
> <DATABASE_ID>
FDB030329
> <DATABASE_NAME>
foodb
> <SMILES>
[H]\C(C([O-])=O)=C1\OC(=O)C(Cl)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/p-1/b3-2-
> <INCHI_KEY>
ADSGHWJRPOXXTD-IHWYPQMZSA-M
> <FORMULA>
C6H2ClO4
> <MOLECULAR_WEIGHT>
173.53
> <EXACT_MASS>
172.9647098
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
13.739491995982428
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(2Z)-4-chloro-5-oxo-2,5-dihydrofuran-2-ylidene]acetate
> <ALOGPS_LOGP>
1.05
> <JCHEM_LOGP>
0.5719121033333332
> <ALOGPS_LOGS>
-1.36
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6842205271850617
> <JCHEM_PKA_STRONGEST_BASIC>
-7.334826519314273
> <JCHEM_POLAR_SURFACE_AREA>
66.42999999999999
> <JCHEM_REFRACTIVITY>
48.954100000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.41e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(2Z)-4-chloro-5-oxofuran-2-ylidene]acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030329
> <GENERIC_NAME>
2-chloro-trans-dienelactone
$$$$