ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5988715

Chemical ID:

5988715

Name [?]:

1-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]hexan-1-one

SMILES [?]:

CCCCCC(=O)N1CCCCC1c2nc(no2)c3ccc(cc3)F

InChi [?]:

InChI=1/C19H24FN3O2/c1-2-3-4-8-17(24)23-13-6-5-7-16(23)19-21-18(22-25-19)14-9-11-15(20)12-10-14/h9-12,16H,2-8,13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,3,4,11,10,12,5,20,24,21,23,9,19,22,13,6,16,14,25,15,17,8,7,18/E:(9,10)(11,12)/rA:25cCCCCCCONCCCCCCNCNOCCCCCCF/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s11;s8s12;s13;d14;s15;d16;s14s17;s16;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₄FN₃O₂
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	1

ZAP Information [?]

Total:	10.377
Area:	559.281
Solvation:	-3.60504
Coulombic:	-32.7781

Bond Count [?]

All:	27
Single:	21
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	345.411
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.79
LogP (Chemaxon):	4.11

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