Chemical ID: 4121546

CC1=NN(C(=O)C1)c2cccc(c2)C(=O)O
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

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Descriptor Annotations

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