ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5987974

Chemical ID:

5987974

Name [?]:

1-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]propan-1-one

SMILES [?]:

CCC(=O)N1CCCCC1c2nc(no2)c3ccc(cc3)Br

InChi [?]:

InChI=1/C16H18BrN3O2/c1-2-14(21)20-10-4-3-5-13(20)16-18-15(19-22-16)11-6-8-12(17)9-7-11/h6-9,13H,2-5,10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,8,7,9,17,21,18,20,6,16,19,10,3,13,11,22,12,14,5,4,15/E:(6,7)(8,9)/rA:22cCCCONCCCCCCNCNOCCCCCCBr/rB:s1;s2;d3;s3;s5;s6;s7;s8;s5s9;s10;d11;s12;d13;s11s14;s13;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₈BrN₃O₂
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	9.84334
Area:	503.962
Solvation:	-2.75571
Coulombic:	-28.6997

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	364.237
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.72
LogP (Chemaxon):	3.57

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