ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6839684

c1ccc(c(c1)NC(=O)c2ccc(cc2)OCC(=O)Nc3cccc(c3Cl)Cl)Cl

Chemical ID:

6839684

Name [?]:

N-(2-chlorophenyl)-4-[(2,3-dichlorophenyl)carbamoylmethoxy]benzamide

SMILES [?]:

c1ccc(c(c1)NC(=O)c2ccc(cc2)OCC(=O)Nc3cccc(c3Cl)Cl)Cl

InChi [?]:

InChI=1/C21H15Cl3N2O3/c22-15-4-1-2-6-17(15)26-21(28)13-8-10-14(11-9-13)29-12-19(27)25-18-7-3-5-16(23)20(18)24/h1-11H,12H2,(H,25,27)(H,26,28)

InChi Info:

AuxInfo=1/1/N:2,1,23,3,24,6,22,11,15,12,14,17,10,13,4,25,5,21,18,26,8,29,28,27,20,7,19,9,16/E:(8,9)(10,11)/rA:29nCCCCCCNCOCCCCCCOCCONCCCCCCClClCl/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;d11;s12;d13;d10s14;s13;s16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₅Cl₃N₂O₃
All Atoms:	44
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0656
Area:	666.683
Solvation:	-4.60149
Coulombic:	-52.4041

Bond Count [?]

All:	31
Single:	20
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	449.714
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.51
LogP (Chemaxon):	4.19

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