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Chemical ID: 6550728

CC(C(=O)NN=Cc1cccc(c1)[N+](=O)[O-])NC(=O)c2ccc(cc2)[N+](=O)[O-]

Chemical ID:

6550728

Name [?]:

4-nitro-N-[1-[(3-nitrophenyl)methyleneaminocarbamoyl]ethyl]benzamide

SMILES [?]:

CC(C(=O)NN=Cc1cccc(c1)[N+](=O)[O-])NC(=O)c2ccc(cc2)[N+](=O)[O-]

InChi [?]:

InChI=1/C17H15N5O6/c1-11(19-17(24)13-5-7-14(8-6-13)21(25)26)16(23)20-18-10-12-3-2-4-15(9-12)22(27)28/h2-11H,1H3,(H,19,24)(H,20,23)

InChi Info:

AuxInfo=1/1/N:1,10,9,11,21,25,22,24,13,7,2,8,20,23,12,3,18,6,17,5,26,14,4,19,27,28,15,16/E:(5,6)(7,8)(25,26)(27,28)/CRV:21.5,22.5/rA:28cCCCONNCCCCCCCN+OO-NCOCCCCCCN+OO-/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s12;d14;s14;s2;s17;d18;s18;s20;d21;s22;d23;d20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₅N₅O₆
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	0.126306
Area:	618.86
Solvation:	-15.3452
Coulombic:	-62.673

Bond Count [?]

All:	29
Single:	18
Double:	11
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	385.331
H-Bond Donors:	2
H-Bond Acceptors:	11
XLogP:	3.23
LogP (Chemaxon):	2.61

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