ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4727463

Chemical ID:

4727463

Name [?]:

1-methyl-5-phenyl-pyrazole-4-carboxylic acid

SMILES [?]:

Cn1c(c(cn1)C(=O)O)c2ccccc2

InChi [?]:

InChI=1/C11H10N2O2/c1-13-10(8-5-3-2-4-6-8)9(7-12-13)11(14)15/h2-7H,1H3,(H,14,15)

InChi Info:

AuxInfo=1/1/N:1,13,12,14,11,15,5,10,4,3,7,6,2,8,9/E:(3,4)(5,6)(14,15)/rA:15nCNCCCNCOOCCCCCC/rB:s1;s2;d3;s4;s2d5;s4;d7;s7;s3;s10;d11;s12;d13;d10s14;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₀N₂O₂
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	0

ZAP Information [?]

Total:	6.53816
Area:	360.361
Solvation:	-2.47086
Coulombic:	-32.327

Bond Count [?]

All:	16
Single:	10
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	202.209
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.08
LogP (Chemaxon):	1.28

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