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Chemical ID: 7114813
Chemical ID:
7114813
Name [?]:
5-(4-ethylphenyl)-2H-pyrazole-3-carboxylic acid
SMILES [?]:
CCc1ccc(cc1)c2cc([nH]n2)C(=O)O
InChi [?]:
InChI=1/C12H12N2O2/c1-2-8-3-5-9(6-4-8)10-7-11(12(15)16)14-13-10/h3-7H,2H2,1H3,(H,13,14)(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,4,8,5,7,10,3,6,9,11,14,13,12,15,16/E:(3,4)(5,6)(15,16)/rA:16nCCCCCCCCCCCNNCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d9s12;s11;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12N2O2 |
All Atoms: | 28 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.01126 |
Area: | 408.151 |
Solvation: | -2.19251 |
Coulombic: | -38.9166 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 216.236 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.18 |
LogP (Chemaxon): | 2.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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