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Chemical ID: 5988590

c1ccc(cc1)c2nc(on2)C3CCCCN3C(=O)c4ccc(cc4)[N+](=O)[O-]

Chemical ID:

5988590

Name [?]:

(4-nitrophenyl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-methanone

SMILES [?]:

c1ccc(cc1)c2nc(on2)C3CCCCN3C(=O)c4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H18N4O4/c25-20(15-9-11-16(12-10-15)24(26)27)23-13-5-4-8-17(23)19-21-18(22-28-19)14-6-2-1-3-7-14/h1-3,6-7,9-12,17H,4-5,8,13H2

InChi Info:

AuxInfo=1/0/N:1,2,6,14,15,3,5,13,21,25,22,24,16,4,20,23,12,7,9,18,8,11,17,26,19,27,28,10/E:(2,3)(6,7)(9,10)(11,12)(26,27)/CRV:24.5/rA:28cCCCCCCCNCONCCCCCNCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s9;s12;s13;s14;s15;s12s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₈N₄O₄
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	5.66786
Area:	576.244
Solvation:	-8.73824
Coulombic:	-41.8913

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	378.381
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	4.15
LogP (Chemaxon):	3.84

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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