ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4829929

Chemical ID:

4829929

Name [?]:

3-[(4-chloro-3,5-dimethyl-pyrazol-1-yl)methyl]benzoic acid

SMILES [?]:

Cc1c(c(n(n1)Cc2cccc(c2)C(=O)O)C)Cl

InChi [?]:

InChI=1/C13H13ClN2O2/c1-8-12(14)9(2)16(15-8)7-10-4-3-5-11(6-10)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)

InChi Info:

AuxInfo=1/1/N:1,17,10,9,11,13,7,2,4,8,12,3,14,18,6,5,15,16/E:(17,18)/rA:18nCCCCNNCCCCCCCCOOCCl/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s10;d11;d8s12;s12;d14;s14;s4;s3;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃ClN₂O₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.79822
Area:	449.867
Solvation:	-2.44847
Coulombic:	-32.9768

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	264.707
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.84
LogP (Chemaxon):	2.09

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value