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Chemical ID: 5988035

COc1ccccc1C(=O)N2CCC(CC2)c3nc(no3)c4ccc(cc4)Br

Chemical ID:

5988035

Name [?]:

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

SMILES [?]:

COc1ccccc1C(=O)N2CCC(CC2)c3nc(no3)c4ccc(cc4)Br

InChi [?]:

InChI=1/C21H20BrN3O3/c1-27-18-5-3-2-4-17(18)21(26)25-12-10-15(11-13-25)20-23-19(24-28-20)14-6-8-16(22)9-7-14/h2-9,15H,10-13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,6,5,7,4,23,27,24,26,13,15,12,16,22,14,25,8,3,19,17,9,28,18,20,11,10,2,21/E:(6,7)(8,9)(10,11)(12,13)/rA:28nCOCCCCCCCONCCCCCCNCNOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s14;d17;s18;d19;s17s20;s19;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀BrN₃O₃
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7895
Area:	611.51
Solvation:	-4.49825
Coulombic:	-37.1839

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	442.306
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.66
LogP (Chemaxon):	4.01

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