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Chemical ID: 5987990
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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