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Chemical ID: 5988218

Cc1ccc(cc1)c2nc(on2)C3CCN(CC3)C(=O)c4cccc(c4)Br

Chemical ID:

5988218

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)c2nc(on2)C3CCN(CC3)C(=O)c4cccc(c4)Br

InChi [?]:

InChI=1/C21H20BrN3O2/c1-14-5-7-15(8-6-14)19-23-20(27-24-19)16-9-11-25(12-10-16)21(26)17-3-2-4-18(22)13-17/h2-8,13,16H,9-12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,23,22,24,3,7,4,6,14,18,15,17,26,2,5,13,21,25,8,10,19,27,9,12,16,20,11/E:(5,6)(7,8)(9,10)(11,12)/rA:27nCCCCCCCCNCONCCCNCCCOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s10;s13;s14;s15;s16;s13s17;s16;d19;s19;s21;d22;s23;d24;d21s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀BrN₃O₂
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	12.4725
Area:	601.804
Solvation:	-2.57256
Coulombic:	-31.2175

Bond Count [?]

All:	30
Single:	21
Double:	9
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	426.307
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	5.19
LogP (Chemaxon):	4.73

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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