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Chemical ID: 4998859
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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