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Chemical ID: 7245422

Chemical ID:

7245422

Name [?]:

2-[2-(2,4-dimethylphenyl)thiazol-4-yl]acetic acid

SMILES [?]:

Cc1ccc(c(c1)C)c2nc(cs2)CC(=O)O

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,8,3,4,7,14,12,2,6,11,5,15,9,10,16,17,13/E:(15,16)/rA:17nCCCCCCCCCNCCSCCOO/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;d9;s10;d11;s9s12;s11;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃NO₂S
All Atoms:	30
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.95529
Area:	430.758
Solvation:	-2.81366
Coulombic:	-31.3569

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:	2.75
LogP (Chemaxon):	3.55

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