ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5624545

Chemical ID:

5624545

Name [?]:

2-(2-methyl-4-phenyl-thiazol-5-yl)acetic acid

SMILES [?]:

Cc1nc(c(s1)CC(=O)O)c2ccccc2

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,14,13,15,12,16,7,2,11,5,8,4,3,9,10,6/E:(3,4)(5,6)(14,15)/rA:16nCCNCCSCCOOCCCCCC/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s8;s4;s11;d12;s13;d14;d11s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	7.70082
Area:	401.3
Solvation:	-2.33169
Coulombic:	-31.8423

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:	1.77
LogP (Chemaxon):	2.03

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