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Chemical ID: 7020169

c1cc(ccc1C(NC(=O)c2ccc(cc2)Cl)NC(=O)c3ccc(cc3)Cl)[N+](=O)[O-]

Chemical ID:

7020169

Name [?]:

4-chloro-N-[(4-chlorobenzoyl)amino-(4-nitrophenyl)-methyl]-benzamide

SMILES [?]:

c1cc(ccc1C(NC(=O)c2ccc(cc2)Cl)NC(=O)c3ccc(cc3)Cl)[N+](=O)[O-]

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:12,16,22,26,1,5,13,15,23,25,2,4,6,11,21,14,24,3,7,9,19,17,27,8,18,28,10,20,29,30/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(14,15)(16,17)(20,21)(22,23)(24,25)(27,28)(29,30)/gE:(1,2)/CRV:26.5/rA:30nCCCCCCCNCOCCCCCCClNCOCCCCCCClN+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;s7;s18;d19;s19;s21;d22;s23;d24;d21s25;s24;s3;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	7.93174
Area:	680.447
Solvation:	-9.07942
Coulombic:	-57.7626

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

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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