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Chemical ID: 5988511

c1cc(ccc1c2nc(on2)C3CCN(CC3)C(=O)c4ccc(cc4)[N+](=O)[O-])Cl

Chemical ID:

5988511

Name [?]:

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

SMILES [?]:

c1cc(ccc1c2nc(on2)C3CCN(CC3)C(=O)c4ccc(cc4)[N+](=O)[O-])Cl

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,5,21,25,2,4,22,24,13,17,14,16,6,12,20,3,23,7,9,18,29,8,11,15,26,19,27,28,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(27,28)/CRV:25.5/rA:29nCCCCCCCNCONCCCNCCCOCCCCCCN+OO-Cl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d7s10;s9;s12;s13;s14;s15;s12s16;s15;d18;s18;s20;d21;s22;d23;d20s24;s23;d26;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₇ClN₄O₄
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	7.35986
Area:	634.781
Solvation:	-8.50967
Coulombic:	-41.4346

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:	4.34
LogP (Chemaxon):	3.95

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