ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6219876

Chemical ID:

6219876

Name [?]:

N-(6-chlorobenzothiazol-2-yl)-2,6-dimethoxy-benzamide

SMILES [?]:

COc1cccc(c1C(=O)Nc2nc3ccc(cc3s2)Cl)OC

InChi [?]:

InChI=1/C16H13ClN2O3S/c1-21-11-4-3-5-12(22-2)14(11)15(20)19-16-18-10-7-6-9(17)8-13(10)23-16/h3-8H,1-2H3,(H,18,19,20)

InChi Info:

AuxInfo=1/1/N:1,23,5,4,6,16,15,18,17,14,3,7,19,8,9,12,21,13,11,10,2,22,20/E:(1,2)(4,5)(11,12)(21,22)/rA:23nCOCCCCCCCONCNCCCCCCSClOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s11;d12;s13;s14;d15;s16;d17;d14s18;s12s19;s17;s7;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₃ClN₂O₃S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	8.00293
Area:	538.164
Solvation:	-5.45116
Coulombic:	-41.4367

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	348.805
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.35
LogP (Chemaxon):	4.15

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