ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7052491

Chemical ID:

7052491

Name [?]:

5-bromo-6-chloro-N-(2-hydroxyphenyl)-pyridine-3-sulfonamide

SMILES [?]:

c1ccc(c(c1)NS(=O)(=O)c2cc(c(nc2)Cl)Br)O

InChi [?]:

InChI=1/C11H8BrClN2O3S/c12-8-5-7(6-14-11(8)13)19(17,18)15-9-3-1-2-4-10(9)16/h1-6,15-16H

InChi Info:

AuxInfo=1/0/N:1,2,6,3,12,16,11,13,5,4,14,18,17,15,7,19,9,10,8/E:(17,18)/CRV:19.6/rA:19nCCCCCCNSOOCCCCNCClBrO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;d8;s8;s11;d12;s13;d14;d11s15;s14;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₈BrClN₂O₃S
All Atoms:	27
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.7158
Area:	456.755
Solvation:	-2.70308
Coulombic:	-34.1337

Bond Count [?]

All:	20
Single:	12
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	363.616
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.99
LogP (Chemaxon):	2.69

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