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Chemical ID: 4737103

c1ccc(cc1)C(=O)N2CCCN(CC2)c3ccc(cn3)[N+](=O)[O-]

Chemical ID:

4737103

Name [?]:

[4-(5-nitro-2-pyridyl)-1,4-diazepan-1-yl]-phenyl-methanone

SMILES [?]:

c1ccc(cc1)C(=O)N2CCCN(CC2)c3ccc(cn3)[N+](=O)[O-]

InChi [?]:

InChI=1/C17H18N4O3/c22-17(14-5-2-1-3-6-14)20-10-4-9-19(11-12-20)16-8-7-15(13-18-16)21(23)24/h1-3,5-8,13H,4,9-12H2

InChi Info:

AuxInfo=1/0/N:1,2,6,11,3,5,18,17,12,10,14,15,20,4,19,16,7,21,13,9,22,8,23,24/E:(2,3)(5,6)(23,24)/CRV:21.5/rA:24nCCCCCCCONCCCNCCCCCCCNN+OO-/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;s11;s12;s13;s9s14;s13;s16;d17;s18;d19;d16s20;s19;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₈N₄O₃
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	1

ZAP Information [?]

Total:	5.27501
Area:	516.756
Solvation:	-7.6439
Coulombic:	-42.0776

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	326.35
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	2.98
LogP (Chemaxon):	2.54

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