ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7128959

Chemical ID:

7128959

Name [?]:

4-chloro-N-[(2-ethylsulfanyl-6-methyl-pyrimidin-4-yl)oxymethyl]benzamide

SMILES [?]:

CCSc1nc(cc(n1)OCNC(=O)c2ccc(cc2)Cl)C

InChi [?]:

InChI=1/C15H16ClN3O2S/c1-3-22-15-18-10(2)8-13(19-15)21-9-17-14(20)11-4-6-12(16)7-5-11/h4-8H,3,9H2,1-2H3,(H,17,20)

InChi Info:

AuxInfo=1/1/N:1,22,2,16,20,17,19,7,11,6,15,18,8,13,4,21,12,5,9,14,10,3/E:(4,5)(6,7)/rA:22nCCSCNCCCNOCNCOCCCCCCClC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₆ClN₃O₂S
All Atoms:	38
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6713
Area:	545.05
Solvation:	-2.95495
Coulombic:	-43.1422

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	337.825
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.85
LogP (Chemaxon):	3.75

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