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Chemical ID: 5988551

c1ccc(cc1)c2nc(on2)C3CCCN(C3)C(=O)c4ccc(cc4)[N+](=O)[O-]

Chemical ID:

5988551

Name [?]:

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

SMILES [?]:

c1ccc(cc1)c2nc(on2)C3CCCN(C3)C(=O)c4ccc(cc4)[N+](=O)[O-]

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,2,6,14,3,5,13,21,25,22,24,15,17,4,20,12,23,7,9,18,8,11,16,26,19,27,28,10/E:(2,3)(5,6)(8,9)(10,11)(26,27)/CRV:24.5/rA:28cCCCCCCCNCONCCCCNCCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s9;s12;s13;s14;s15;s12s16;s16;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:	6.81529
Area:	600.159
Solvation:	-8.18868
Coulombic:	-41.9233

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:	3.72
LogP (Chemaxon):	3.57

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