ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7247891

Chemical ID:

7247891

Name [?]:

2-[2-(3-methoxyphenyl)thiazol-4-yl]acetic acid

SMILES [?]:

COc1cccc(c1)c2nc(cs2)CC(=O)O

InChi [?]:

InChI=1/C12H11NO3S/c1-16-10-4-2-3-8(5-10)12-13-9(7-17-12)6-11(14)15/h2-5,7H,6H2,1H3,(H,14,15)

InChi Info:

AuxInfo=1/1/N:1,5,6,4,8,14,12,7,11,3,15,9,10,16,17,2,13/E:(14,15)/rA:17nCOCCCCCCCNCCSCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s10;d11;s9s12;s11;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₁NO₃S
All Atoms:	28
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	6.68262
Area:	429.92
Solvation:	-4.06537
Coulombic:	-38.0209

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	249.287
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	1.8
LogP (Chemaxon):	2.31

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value