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Chemical ID: 5988512

c1cc(cc(c1)[N+](=O)[O-])C(=O)N2CCC(CC2)c3nc(no3)c4ccc(cc4)Cl

Chemical ID:

5988512

Name [?]:

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

SMILES [?]:

c1cc(cc(c1)[N+](=O)[O-])C(=O)N2CCC(CC2)c3nc(no3)c4ccc(cc4)Cl

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,2,6,24,28,25,27,14,16,13,17,4,23,15,3,26,5,20,18,10,29,19,21,12,7,11,8,9,22/E:(4,5)(6,7)(8,9)(10,11)(27,28)/CRV:25.5/rA:29nCCCCCCN+OO-CONCCCCCCNCNOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s10;s12;s13;s14;s15;s12s16;s15;d18;s19;d20;s18s21;s20;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	7.52733
Area:	632.693
Solvation:	-8.29001
Coulombic:	-41.4222

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

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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