ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6433599

Chemical ID:

6433599

Name [?]:

N-(3,4-dichlorophenyl)-2-(4-hydroxy-6-methyl-pyrimidin-2-yl)sulfanyl-acetamide

SMILES [?]:

Cc1cc(nc(n1)SCC(=O)Nc2ccc(c(c2)Cl)Cl)O

InChi [?]:

InChI=1/C13H11Cl2N3O2S/c1-7-4-11(19)18-13(16-7)21-6-12(20)17-8-2-3-9(14)10(15)5-8/h2-5H,6H2,1H3,(H,17,20)(H,16,18,19)

InChi Info:

AuxInfo=1/1/N:1,14,15,3,18,9,2,13,16,17,4,10,6,20,19,7,12,5,21,11,8/rA:21nCCCCNCNSCCONCCCCCCClClO/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₁Cl₂N₃O₂S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	9.78226
Area:	535.099
Solvation:	-3.5952
Coulombic:	-47.9126

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	344.217
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.91
LogP (Chemaxon):	3.63

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