ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 3994232

Chemical ID:

3994232

Name [?]:

2-(2-phenylthiazol-4-yl)acetic acid

SMILES [?]:

c1ccc(cc1)c2nc(cs2)CC(=O)O

InChi [?]:

InChI=1/C11H9NO2S/c13-10(14)6-9-7-15-11(12-9)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,12,10,4,9,13,7,8,14,15,11/E:(2,3)(4,5)(13,14)/rA:15nCCCCCCCNCCSCCOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s9;s12;d13;s13;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₉NO₂S
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	0

ZAP Information [?]

Total:	7.07799
Area:	392.657
Solvation:	-2.73843
Coulombic:	-31.8607

Bond Count [?]

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

Chemical Properties

Molecular Weight:	219.261
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	1.88
LogP (Chemaxon):	2.72

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