Chemical ID: 4998859

Cc1cc(cc(c1)C(=O)O)C(=O)O
Chemical ID:
4998859
Name [?]:
5-methylbenzene-1,3-dicarboxylic acid
SMILES [?]:
Cc1cc(cc(c1)C(=O)O)C(=O)O
InChi [?]:
InChI=1/C9H8O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,3,7,5,2,4,6,11,8,12,13,9,10/E:(2,3)(6,7)(8,9)(10,11,12,13)/gE:(1,2)/rA:13nCCCCCCCCOOCOO/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s4;d11;s11;/rC:;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H8O4
All Atoms:13
Heavy Atoms:13
Chiral Atoms:0
ZAP Information [?]
Total:6.40206
Area:345.819
Solvation:-2.24341
Coulombic:-55.211
Bond Count [?]
All:13
Single:8
Double:5
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:180.157
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:1.69
LogP (Chemaxon):1.55

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Descriptor Annotations

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