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Chemical ID: 5988599

c1ccc(cc1)c2nc(on2)C3CCCCN3C(=O)c4ccc(cc4Cl)[N+](=O)[O-]

Chemical ID:

5988599

Name [?]:

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

SMILES [?]:

c1ccc(cc1)c2nc(on2)C3CCCCN3C(=O)c4ccc(cc4Cl)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H17ClN4O4/c21-16-12-14(25(27)28)9-10-15(16)20(26)24-11-5-4-8-17(24)19-22-18(23-29-19)13-6-2-1-3-7-13/h1-3,6-7,9-10,12,17H,4-5,8,11H2

InChi Info:

AuxInfo=1/0/N:1,2,6,14,15,3,5,13,22,21,16,24,4,23,20,25,12,7,9,18,26,8,11,17,27,19,28,29,10/E:(2,3)(6,7)(27,28)/CRV:25.5/rA:29cCCCCCCCNCONCCCCCNCOCCCCCCClN+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;s25;s23;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₇ClN₄O₄
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	5.74336
Area:	596.526
Solvation:	-9.16978
Coulombic:	-40.4049

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	412.826
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	4.78
LogP (Chemaxon):	4.35

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