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Chemical ID: 4727298
Chemical ID:
4727298
Name [?]:
2-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid
SMILES [?]:
Cc1c(c(n[nH]1)C)c2ccccc2C(=O)O
InChi [?]:
InChI=1/C12H12N2O2/c1-7-11(8(2)14-13-7)9-5-3-4-6-10(9)12(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,7,10,11,9,12,2,4,8,13,3,14,6,5,15,16/E:(1,2)(7,8)(13,14)(15,16)/rA:16nCCCCNNCCCCCCCCOO/rB:s1;d2;s3;d4;s2s5;s4;s3;s8;d9;s10;d11;d8s12;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12N2O2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.70624 |
Area: | 375.647 |
Solvation: | -2.68494 |
Coulombic: | -36.6243 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 216.236 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.64 |
LogP (Chemaxon): | 1.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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