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Chemical ID: 6966467

c1cc(c(cc1[N+](=O)[O-])NC(=O)CCC(=O)Nc2cc(ccc2F)[N+](=O)[O-])F

Chemical ID:

6966467

Name [?]:

N,N'-bis(2-fluoro-5-nitro-phenyl)butanediamide

SMILES [?]:

c1cc(c(cc1[N+](=O)[O-])NC(=O)CCC(=O)Nc2cc(ccc2F)[N+](=O)[O-])F

InChi [?]:

InChI=1/C16H12F2N4O6/c17-11-3-1-9(21(25)26)7-13(11)19-15(23)5-6-16(24)20-14-8-10(22(27)28)2-4-12(14)18/h1-4,7-8H,5-6H2,(H,19,23)(H,20,24)

InChi Info:

AuxInfo=1/1/N:1,21,2,22,13,14,5,19,6,20,3,23,4,18,11,15,28,24,10,17,7,25,12,16,8,9,26,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27,28)/gE:(1,2)/CRV:21.5,22.5/rA:28nCCCCCCN+OO-NCOCCCONCCCCCCFN+OO-F/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;s10;d11;s11;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s23;s20;d25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₂F₂N₄O₆
All Atoms:	40
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	-0.374944
Area:	588.913
Solvation:	-15.0978
Coulombic:	-66.7963

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	394.287
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	1.86
LogP (Chemaxon):	1.59

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