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Chemical ID: 6645921
Chemical ID:
6645921
Name [?]:
2-(5-oxo-1-oxa-3-azonia-2-azanidacyclopent-3-en-3-yl)benzoic acid
SMILES [?]:
c1ccc(c(c1)C(=O)O)[n+]2cc(=O)o[n-]2
InChi [?]:
InChI=1/C9H6N2O4/c12-8-5-11(10-15-8)7-4-2-1-3-6(7)9(13)14/h1-5H,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,11,5,4,12,7,15,10,13,8,9,14/E:(13,14)/CRV:11.5/rA:15nCCCCCCCOON+CCOON-/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4;d10;s11;d12;s12;s10s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H6N2O4 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -2.47893 |
Area: | 351.431 |
Solvation: | -11.2647 |
Coulombic: | -44.1511 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 206.155 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 0.96 |
LogP (Chemaxon): | -2.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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