ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7245484

Chemical ID:

7245484

Name [?]:

2-(4-fluorophenyl)-4-methyl-thiazole-5-carboxylic acid

SMILES [?]:

Cc1c(sc(n1)c2ccc(cc2)F)C(=O)O

InChi [?]:

InChI=1/C11H8FNO2S/c1-6-9(11(14)15)16-10(13-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,14,15)

InChi Info:

AuxInfo=1/1/N:1,8,12,9,11,2,7,10,3,5,14,13,6,15,16,4/E:(2,3)(4,5)(14,15)/rA:16nCCCSCNCCCCCCFCOO/rB:s1;d2;s3;s4;s2d5;s5;s7;d8;s9;d10;d7s11;s10;s3;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₈FNO₂S
All Atoms:	24
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	7.35154
Area:	393.468
Solvation:	-2.48517
Coulombic:	-37.35

Bond Count [?]

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

Chemical Properties

Molecular Weight:	237.251
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.04
LogP (Chemaxon):	2.26

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