ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7280557

Chemical ID:

7280557

Name [?]:

N-(2-cyanophenyl)-2-(3,5-dichlorophenyl)amino-acetamide

SMILES [?]:

c1ccc(c(c1)C#N)NC(=O)CNc2cc(cc(c2)Cl)Cl

InChi [?]:

InChI=1/C15H11Cl2N3O/c16-11-5-12(17)7-13(6-11)19-9-15(21)20-14-4-2-1-3-10(14)8-18/h1-7,19H,9H2,(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,17,15,19,7,12,5,16,18,14,4,10,21,20,8,13,9,11/E:(6,7)(11,12)(16,17)/rA:21nCCCCCCCNNCOCNCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;t7;s4;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s18;s16;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₁Cl₂N₃O
All Atoms:	32
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8545
Area:	535.582
Solvation:	-2.535
Coulombic:	-37.372

Bond Count [?]

All:	22
Single:	14
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	320.173
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	3.8
LogP (Chemaxon):	3.55

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