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Chemical ID: 4516340

COc1ccc(c(c1)[N+](=O)[O-])NC(=O)CC(=O)Nc2ccc(cc2[N+](=O)[O-])OC

Chemical ID:

4516340

Name [?]:

N,N'-bis(4-methoxy-2-nitro-phenyl)propanediamide

SMILES [?]:

COc1ccc(c(c1)[N+](=O)[O-])NC(=O)CC(=O)Nc2ccc(cc2[N+](=O)[O-])OC

InChi [?]:

InChI=1/C17H16N4O8/c1-28-10-3-5-12(14(7-10)20(24)25)18-16(22)9-17(23)19-13-6-4-11(29-2)8-15(13)21(26)27/h3-8H,9H2,1-2H3,(H,18,22)(H,19,23)

InChi Info:

AuxInfo=1/1/N:1,29,4,21,5,20,8,23,15,3,22,6,19,7,24,13,16,12,18,9,25,14,17,10,11,26,27,2,28/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25,26,27)(28,29)/gE:(1,2)/CRV:20.5,21.5/rA:29nCOCCCCCCN+OO-NCOCCONCCCCCCN+OO-OC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;s6;s12;d13;s13;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s24;d25;s25;s22;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₆N₄O₈
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	1.38448
Area:	606.712
Solvation:	-13.7833
Coulombic:	-77.3701

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	404.331
H-Bond Donors:	2
H-Bond Acceptors:	12
XLogP:	3.5
LogP (Chemaxon):	2.17

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