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Chemical ID: 6372875

c1cc(ccc1C(=O)N2CCCN(CC2)C(=O)c3ccc(cc3)[N+](=O)[O-])[N+](=O)[O-]

Chemical ID:

6372875

Name [?]:

[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]-(4-nitrophenyl)-methanone

SMILES [?]:

c1cc(ccc1C(=O)N2CCCN(CC2)C(=O)c3ccc(cc3)[N+](=O)[O-])[N+](=O)[O-]

InChi [?]:

InChI=1/C19H18N4O6/c24-18(14-2-6-16(7-3-14)22(26)27)20-10-1-11-21(13-12-20)19(25)15-4-8-17(9-5-15)23(28)29/h2-9H,1,10-13H2

InChi Info:

AuxInfo=1/0/N:11,1,5,19,23,2,4,20,22,10,12,15,14,6,18,3,21,7,16,9,13,27,24,8,17,28,29,25,26/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27,28,29)/CRV:22.5,23.5/rA:29nCCCCCCCONCCCNCCCOCCCCCCN+OO-N+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;s12;s13;s9s14;s13;d16;s16;s18;d19;s20;d21;d18s22;s21;d24;s24;s3;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₈N₄O₆
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	0.043069
Area:	591.769
Solvation:	-14.7512
Coulombic:	-55.9591

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	398.37
H-Bond Donors:	0
H-Bond Acceptors:	10
XLogP:	2.61
LogP (Chemaxon):	1.99

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

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

Chemical Mix	Source	External ID	Descriptor	Value