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Chemical ID: 7020878

c1ccc(c(c1)C=NNC(=O)CCCNC(=O)c2ccc(cc2)[N+](=O)[O-])[N+](=O)[O-]

Chemical ID:

7020878

Name [?]:

4-nitro-N-[3-[(2-nitrophenyl)methyleneaminocarbamoyl]propyl]benzamide

SMILES [?]:

c1ccc(c(c1)C=NNC(=O)CCCNC(=O)c2ccc(cc2)[N+](=O)[O-])[N+](=O)[O-]

InChi [?]:

InChI=1/C18H17N5O6/c24-17(21-20-12-14-4-1-2-5-16(14)23(28)29)6-3-11-19-18(25)13-7-9-15(10-8-13)22(26)27/h1-2,4-5,7-10,12H,3,6,11H2,(H,19,25)(H,21,24)

InChi Info:

AuxInfo=1/1/N:1,2,13,6,3,12,19,23,20,22,14,7,18,5,21,4,10,16,15,8,9,24,27,11,17,25,26,28,29/E:(7,8)(9,10)(26,27)(28,29)/CRV:22.5,23.5/rA:29nCCCCCCCNNCOCCCNCOCCCCCCN+OO-N+OO-/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;s9;d10;s10;s12;s13;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s21;d24;s24;s4;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₇N₅O₆
All Atoms:	46
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	2.50279
Area:	665.733
Solvation:	-14.1405
Coulombic:	-64.1548

Bond Count [?]

All:	30
Single:	19
Double:	11
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	399.358
H-Bond Donors:	2
H-Bond Acceptors:	11
XLogP:	3.22
LogP (Chemaxon):	2.51

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

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

Chemical Mix	Source	External ID	Descriptor	Value