Chemical ID: 4945257

c1cc(ccc1C(=O)[OH2+])C(=O)[O-]
Chemical ID:
4945257
Name [?]:
4-oxoniocarbonylbenzoate
SMILES [?]:
c1cc(ccc1C(=O)[OH2+])C(=O)[O-]
InChi [?]:
InChI=1/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,2,5,4,6,3,7,10,8,9,11,12/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)/gE:(1,2)/rA:12nCCCCCCCOO+COO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s3;d10;s10;/rC:;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C8H6O4
All Atoms:12
Heavy Atoms:12
Chiral Atoms:0
ZAP Information [?]
Total:-52.5822
Area:323.72
Solvation:-60.6752
Coulombic:-60.1014
Bond Count [?]
All:12
Single:7
Double:5
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:166.131
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:0.77
LogP (Chemaxon):1.08

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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