ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4829401

Chemical ID:

4829401

Name [?]:

5-bromo-2-hydroxy-N-(4-methylthiazol-2-yl)-benzamide

SMILES [?]:

Cc1csc(n1)NC(=O)c2cc(ccc2O)Br

InChi [?]:

InChI=1/C11H9BrN2O2S/c1-6-5-17-11(13-6)14-10(16)8-4-7(12)2-3-9(8)15/h2-5,15H,1H3,(H,13,14,16)

InChi Info:

AuxInfo=1/1/N:1,13,14,11,3,2,12,10,15,8,5,17,6,7,16,9,4/rA:17nCCCSCNNCOCCCCCCOBr/rB:s1;d2;s3;s4;s2d5;s5;s7;d8;s8;s10;d11;s12;d13;d10s14;s15;s12;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₉BrN₂O₂S
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.33323
Area:	429.515
Solvation:	-3.40463
Coulombic:	-41.4864

Bond Count [?]

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

Chemical Properties

Molecular Weight:	313.171
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.94
LogP (Chemaxon):	3.04

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