ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4118820

Chemical ID:

4118820

Name [?]:

4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine

SMILES [?]:

c1ccc(cc1)c2nnc(o2)C3CCNCC3

InChi [?]:

InChI=1/C13H15N3O/c1-2-4-10(5-3-1)12-15-16-13(17-12)11-6-8-14-9-7-11/h1-5,11,14H,6-9H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,13,17,14,16,4,12,7,10,15,8,9,11/E:(2,3)(4,5)(6,7)(8,9)/rA:17nCCCCCCCNNCOCCCNCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s10;s12;s13;s14;s15;s12s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₅N₃O
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	8.87391
Area:	415.535
Solvation:	-1.51448
Coulombic:	-23.8883

Bond Count [?]

All:	19
Single:	14
Double:	5
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	229.278
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	2.95
LogP (Chemaxon):	1.2

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