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Chemical ID: 7020228

c1cc(cc(c1)[N+](=O)[O-])C(NC(=O)c2cccc(c2)Cl)NC(=O)c3cccc(c3)Cl

Chemical ID:

7020228

Name [?]:

3-chloro-N-[(3-chlorobenzoyl)amino-(3-nitrophenyl)-methyl]-benzamide

SMILES [?]:

c1cc(cc(c1)[N+](=O)[O-])C(NC(=O)c2cccc(c2)Cl)NC(=O)c3cccc(c3)Cl

InChi [?]:

InChI=1/C21H15Cl2N3O4/c22-16-7-1-5-14(10-16)20(27)24-19(13-4-3-9-18(12-13)26(29)30)25-21(28)15-6-2-8-17(23)11-15/h1-12,19H,(H,24,27)(H,25,28)

InChi Info:

AuxInfo=1/1/N:16,26,1,2,15,25,17,27,6,19,29,4,3,14,24,18,28,5,10,12,22,20,30,11,21,7,13,23,8,9/E:(1,2)(5,6)(7,8)(10,11)(14,15)(16,17)(20,21)(22,23)(24,25)(27,28)(29,30)/gE:(1,2)/CRV:26.5/rA:30nCCCCCCN+OO-CNCOCCCCCCClNCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;s10;s21;d22;s22;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₅Cl₂N₃O₄
All Atoms:	45
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	7.9111
Area:	677.881
Solvation:	-9.03592
Coulombic:	-57.5792

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	444.267
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	5.61
LogP (Chemaxon):	4.81

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value