ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5988158

Chemical ID:

5988158

Name [?]:

1-[2-[3-(p-tolyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]pentan-1-one

SMILES [?]:

CCCCC(=O)N1CCCCC1c2nc(no2)c3ccc(cc3)C

InChi [?]:

InChI=1/C19H25N3O2/c1-3-4-8-17(23)22-13-6-5-7-16(22)19-20-18(21-24-19)15-11-9-14(2)10-12-15/h9-12,16H,3-8,13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,24,2,3,10,9,11,4,20,22,19,23,8,21,18,12,5,15,13,14,16,7,6,17/E:(9,10)(11,12)/rA:24cCCCCCONCCCCCCNCNOCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;s9;s10;s7s11;s12;d13;s14;d15;s13s16;s15;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₅N₃O₂
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	1

ZAP Information [?]

Total:	10.8513
Area:	546.435
Solvation:	-2.80961
Coulombic:	-29.4267

Bond Count [?]

All:	26
Single:	20
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	327.421
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.5
LogP (Chemaxon):	4.04

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