ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7245217

Chemical ID:

7245217

Name [?]:

2-[2-(m-tolyl)thiazol-4-yl]acetic acid

SMILES [?]:

Cc1cccc(c1)c2nc(cs2)CC(=O)O

InChi [?]:

InChI=1/C12H11NO2S/c1-8-3-2-4-9(5-8)12-13-10(7-16-12)6-11(14)15/h2-5,7H,6H2,1H3,(H,14,15)

InChi Info:

AuxInfo=1/1/N:1,4,3,5,7,13,11,2,6,10,14,8,9,15,16,12/E:(14,15)/rA:16nCCCCCCCCNCCSCCOO/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;d10;s8s11;s10;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₁NO₂S
All Atoms:	27
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	7.56423
Area:	412.695
Solvation:	-2.75313
Coulombic:	-31.6186

Bond Count [?]

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

Chemical Properties

Molecular Weight:	233.287
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.32
LogP (Chemaxon):	3.19

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