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Chemical ID: 7089013
Chemical ID:
7089013
Name [?]:
4-(3,4-dimethylphenyl)benzoic acid
SMILES [?]:
Cc1ccc(cc1C)c2ccc(cc2)C(=O)O
InChi [?]:
InChI=1/C15H14O2/c1-10-3-4-14(9-11(10)2)12-5-7-13(8-6-12)15(16)17/h3-9H,1-2H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,8,3,4,10,14,11,13,6,2,7,9,12,5,15,16,17/E:(5,6)(7,8)(16,17)/rA:17nCCCCCCCCCCCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d12;d9s13;s12;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H14O2 |
All Atoms: | 31 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.70634 |
Area: | 418.037 |
Solvation: | -1.74459 |
Coulombic: | -30.0446 |
Bond Count [?]
All: | 18 |
Single: | 11 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 226.27 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.45 |
LogP (Chemaxon): | 4.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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