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Chemical ID: 4945072
Chemical ID:
4945072
Name [?]:
5-oxoniocarbonylbenzene-1,3-dicarboxylate
SMILES [?]:
c1c(cc(cc1C(=O)[O-])C(=O)[O-])C(=O)[OH2+]
InChi [?]:
InChI=1/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)/p-1
InChi Info:
AuxInfo=1/1/N:1,3,5,2,6,4,13,7,10,14,15,8,9,11,12/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12,13,14,15)/gE:(1,2,3)/rA:15nCCCCCCCOO-COO-COO+/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;d10;s10;s2;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H5O6- |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -87.5696 |
Area: | 375.038 |
Solvation: | -96.9455 |
Coulombic: | -65.1758 |
Bond Count [?]
All: | 15 |
Single: | 9 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 209.132 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | -0.09 |
LogP (Chemaxon): | 0.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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