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Chemical ID: 4973266
Chemical ID:
4973266
Name [?]:
3,5-dinitrobenzoic acid
SMILES [?]:
c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)O
InChi [?]:
InChI=1/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)
InChi Info:
AuxInfo=1/1/N:1,3,5,2,6,4,13,7,10,14,15,8,9,11,12/E:(1,2)(5,6)(8,9)(10,11)(12,13,14,15)/CRV:8.5,9.5/rA:15nCCCCCCN+OO-N+OO-COO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;d10;s10;s2;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H4N2O6 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -4.76537 |
Area: | 374.329 |
Solvation: | -14.1236 |
Coulombic: | -42.8112 |
Bond Count [?]
All: | 15 |
Single: | 9 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 212.117 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 1.18 |
LogP (Chemaxon): | 1.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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