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Chemical ID: 7245016
Chemical ID:
7245016
Name [?]:
4-methoxy-1-phenyl-pyrazole-3-carboxylic acid
SMILES [?]:
COc1cn(nc1C(=O)O)c2ccccc2
InChi [?]:
InChI=1/C11H10N2O3/c1-16-9-7-13(12-10(9)11(14)15)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,14,13,15,12,16,4,11,3,7,8,6,5,9,10,2/E:(3,4)(5,6)(14,15)/rA:16nCOCCNNCCOOCCCCCC/rB:s1;s2;d3;s4;s5;s3d6;s7;d8;s8;s5;s11;d12;s13;d14;d11s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H10N2O3 |
All Atoms: | 26 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.15763 |
Area: | 394.361 |
Solvation: | -3.70139 |
Coulombic: | -41.1616 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 218.209 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.94 |
LogP (Chemaxon): | 1.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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