ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6630707

Chemical ID:

6630707

Name [?]:

5-methyl-1-(p-tolyl)pyrazole-4-carboxylic acid

SMILES [?]:

Cc1ccc(cc1)n2c(c(cn2)C(=O)O)C

InChi [?]:

InChI=1/C12H12N2O2/c1-8-3-5-10(6-4-8)14-9(2)11(7-13-14)12(15)16/h3-7H,1-2H3,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,16,3,7,4,6,11,2,9,5,10,13,12,8,14,15/E:(3,4)(5,6)(15,16)/rA:16nCCCCCCCNCCCNCOOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s10;d13;s13;s9;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₂N₂O₂
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	7.48866
Area:	390.615
Solvation:	-2.2767
Coulombic:	-31.6774

Bond Count [?]

All:	17
Single:	11
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	216.236
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.37
LogP (Chemaxon):	2.0

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value