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Chemical ID: 7047096

c1ccc(cc1)c2c(nc3cc(ccc3n2)C(=O)Nc4ccc(cc4)[N+](=O)[O-])c5ccccc5

Chemical ID:

7047096

Name [?]:

N-(4-nitrophenyl)-2,3-diphenyl-quinoxaline-6-carboxamide

SMILES [?]:

c1ccc(cc1)c2c(nc3cc(ccc3n2)C(=O)Nc4ccc(cc4)[N+](=O)[O-])c5ccccc5

InChi [?]:

InChI=1/C27H18N4O3/c32-27(28-21-12-14-22(15-13-21)31(33)34)20-11-16-23-24(17-20)30-26(19-9-5-2-6-10-19)25(29-23)18-7-3-1-4-8-18/h1-17H,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,32,2,6,31,33,3,5,30,34,13,21,25,22,24,14,11,4,29,12,20,23,15,10,7,8,17,19,16,9,26,18,27,28/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(33,34)/CRV:31.5/rA:34nCCCCCCCCNCCCCCCNCONCCCCCCN+OO-CCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s10;d11;s12;d13;d10s14;d7s15;s12;d17;s17;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;s8;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₁₈N₄O₃
All Atoms:	52
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	8.49485
Area:	669.998
Solvation:	-8.25508
Coulombic:	-47.6868

Bond Count [?]

All:	38
Single:	22
Double:	16
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	446.457
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	6.24
LogP (Chemaxon):	6.4

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

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

Chemical Mix	Source	External ID	Descriptor	Value