Chemical ID: 6645921

c1ccc(c(c1)C(=O)O)[n+]2cc(=O)o[n-]2
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

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Descriptor Annotations

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