Chemical ID: 5987990

c1ccc(cc1)C(c2ccccc2)C(=O)N3CCCCC3c4nc(no4)c5ccc(cc5)Br
Chemical ID:
5987990
Name [?]:
1-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-2,2-diphenyl-ethanone
SMILES [?]:
c1ccc(cc1)C(c2ccccc2)C(=O)N3CCCCC3c4nc(no4)c5ccc(cc5)Br
InChi [?]:
InChI=1/C27H24BrN3O2/c28-22-16-14-21(15-17-22)25-29-26(33-30-25)23-13-7-8-18-31(23)27(32)24(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-12,14-17,23-24H,7-8,13,18H2
InChi Info:
AuxInfo=1/0/N:1,11,2,6,10,12,19,18,3,5,9,13,20,28,32,29,31,17,4,8,27,30,21,7,24,22,14,33,23,25,16,15,26/E:(1,2)(3,4,5,6)(9,10,11,12)(14,15)(16,17)(19,20)/rA:33cCCCCCCCCCCCCCCONCCCCCCNCNOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s7;d14;s14;s16;s17;s18;s19;s16s20;s21;d22;s23;d24;s22s25;s24;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H24BrN3O2
All Atoms:33
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:13.1964
Area:658.934
Solvation:-3.27693
Coulombic:-33.0482
Bond Count [?]
All:37
Single:25
Double:12
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:502.402
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:6.66
LogP (Chemaxon):6.57

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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