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Chemical ID: 4312757

COc1cccc(c1)NC(=O)c2cc(c(c(c2)[N+](=O)[O-])Nc3ccc(cc3)Cl)[N+](=O)[O-]

Chemical ID:

4312757

Name [?]:

4-(4-chlorophenyl)amino-N-(3-methoxyphenyl)-3,5-dinitro-benzamide

SMILES [?]:

COc1cccc(c1)NC(=O)c2cc(c(c(c2)[N+](=O)[O-])Nc3ccc(cc3)Cl)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H15ClN4O6/c1-31-16-4-2-3-15(11-16)23-20(26)12-9-17(24(27)28)19(18(10-12)25(29)30)22-14-7-5-13(21)6-8-14/h2-11,22H,1H3,(H,23,26)

InChi Info:

AuxInfo=1/1/N:1,5,6,4,24,26,23,27,13,17,8,12,25,22,7,3,14,16,15,10,28,21,9,29,18,11,30,31,19,20,2/E:(5,6)(7,8)(9,10)(17,18)(24,25)(27,28,29,30)/CRV:24.5,25.5/rA:31nCOCCCCCCNCOCCCCCCN+OO-NCCCCCCClN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s15;s21;s22;d23;s24;d25;d22s26;s25;s14;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₅ClN₄O₆
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	-1.18042
Area:	645.999
Solvation:	-17.3304
Coulombic:	-55.4621

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	442.809
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	5.35
LogP (Chemaxon):	5.18

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