Mrv1572012201516432D
14 13 0 0 0 0 999 V2000
-0.2062 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0312 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0312 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2062 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4437 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4437 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2062 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2687 -1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0312 -1.7861 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1.0312 1.7861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2687 1.0717 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
0.2062 1.7861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0312 1.0717 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1.4437 -0.3572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
4 1 1 0 0 0 0
4 3 2 0 0 0 0
5 2 1 0 0 0 0
6 3 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 6 1 0 0 0 0
12 7 2 0 0 0 0
13 7 1 0 0 0 0
14 3 1 0 0 0 0
M CHG 3 9 -1 11 -1 13 -1
M END
> <DATABASE_ID>
MMDBc0047866
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(C([O-])=O)=C(/CCC([O-])=O)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3-
> <INCHI_KEY>
BJYPZFUWWJSAKC-ARJAWSKDSA-K
> <FORMULA>
C7H5O6
> <MOLECULAR_WEIGHT>
185.113
> <EXACT_MASS>
185.010258621
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
14.99090297643379
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
-3
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1Z)-but-1-ene-1,2,4-tricarboxylate
> <ALOGPS_LOGP>
0.21
> <JCHEM_LOGP>
-0.07646827699999999
> <ALOGPS_LOGS>
-1.06
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
3.902676066049485
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.282652717735654
> <JCHEM_POLAR_SURFACE_AREA>
120.38999999999999
> <JCHEM_REFRACTIVITY>
72.34280000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.09e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
cis-homoaconitate
> <JCHEM_VEBER_RULE>
0
$$$$