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Chemical ID: 7020786

c1ccc(c(c1)C=NNC(=O)CCCNC(=O)c2cccc(c2)[N+](=O)[O-])[N+](=O)[O-]

Chemical ID:

7020786

Name [?]:

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

SMILES [?]:

c1ccc(c(c1)C=NNC(=O)CCCNC(=O)c2cccc(c2)[N+](=O)[O-])[N+](=O)[O-]

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,2,20,13,6,19,21,3,12,14,23,7,18,5,22,4,10,16,15,8,9,24,27,11,17,25,26,28,29/E:(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;s22;d24;s24;s4;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	2.41334
Area:	665.665
Solvation:	-14.2283
Coulombic:	-63.8258

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

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Chemical Mix	Source	External ID	Descriptor	Value