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Chemical ID: 4119086
Chemical ID:
4119086
Name [?]:
2,4,5-trimethylbenzoic acid
SMILES [?]:
Cc1cc(c(cc1C)C(=O)O)C
InChi [?]:
InChI=1/C10H12O2/c1-6-4-8(3)9(10(11)12)5-7(6)2/h4-5H,1-3H3,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,8,12,3,6,2,7,4,5,9,10,11/E:(11,12)/rA:12nCCCCCCCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s9;s4;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H12O2 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.91545 |
Area: | 326.444 |
Solvation: | -1.24565 |
Coulombic: | -28.66 |
Bond Count [?]
All: | 12 |
Single: | 8 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 164.201 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.95 |
LogP (Chemaxon): | 2.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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