ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 3994142

Chemical ID:

3994142

Name [?]:

2-[2-methyl-4-(p-tolyl)thiazol-5-yl]acetic acid

SMILES [?]:

Cc1ccc(cc1)c2c(sc(n2)C)CC(=O)O

InChi [?]:

InChI=1/C13H13NO2S/c1-8-3-5-10(6-4-8)13-11(7-12(15)16)17-9(2)14-13/h3-6H,7H2,1-2H3,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,13,3,7,4,6,14,2,11,5,9,15,8,12,16,17,10/E:(3,4)(5,6)(15,16)/rA:17nCCCCCCCCCSCNCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s11;s9;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃NO₂S
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	8.20809
Area:	423.035
Solvation:	-2.36777
Coulombic:	-31.5885

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	247.314
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.21
LogP (Chemaxon):	2.61

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value