ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5988616

Chemical ID:

5988616

Name [?]:

1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]heptan-1-one

SMILES [?]:

CCCCCCC(=O)N1CCCCC1c2nc(no2)c3ccccc3

InChi [?]:

InChI=1/C20H27N3O2/c1-2-3-4-8-14-18(24)23-15-10-9-13-17(23)20-21-19(22-25-20)16-11-6-5-7-12-16/h5-7,11-12,17H,2-4,8-10,13-15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,3,4,23,22,24,5,12,11,21,25,13,6,10,20,14,7,17,15,16,18,9,8,19/E:(6,7)(11,12)/rA:25cCCCCCCCONCCCCCCNCNOCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;s12;s9s13;s14;d15;s16;d17;s15s18;s17;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₇N₃O₂
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	1

ZAP Information [?]

Total:	11.6735
Area:	579.774
Solvation:	-2.82088
Coulombic:	-30.2863

Bond Count [?]

All:	27
Single:	21
Double:	6
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	341.447
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	5.2
LogP (Chemaxon):	4.37

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