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Chemical ID: 4121546
Chemical ID:
4121546
Name [?]:
3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid
SMILES [?]:
CC1=NN(C(=O)C1)c2cccc(c2)C(=O)O
InChi [?]:
InChI=1/C11H10N2O3/c1-7-5-10(14)13(12-7)9-4-2-3-8(6-9)11(15)16/h2-4,6H,5H2,1H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,10,11,9,7,13,2,12,8,5,14,3,4,6,15,16/E:(15,16)/rA:16nCCNNCOCCCCCCCCOO/rB:s1;d2;s3;s4;d5;s2s5;s4;s8;d9;s10;d11;d8s12;s12;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H10N2O3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.00948 |
Area: | 390.735 |
Solvation: | -2.75889 |
Coulombic: | -41.1456 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 218.209 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.1 |
LogP (Chemaxon): | 1.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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