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Chemical ID: 5987987
Chemical ID:
5987987
Name [?]:
[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-(o-tolyl)methanone
SMILES [?]:
Cc1ccccc1C(=O)N2CCCCC2c3nc(no3)c4ccc(cc4)Br
InChi [?]:
InChI=1/C21H20BrN3O2/c1-14-6-2-3-7-17(14)21(26)25-13-5-4-8-18(25)20-23-19(24-27-20)15-9-11-16(22)12-10-15/h2-3,6-7,9-12,18H,4-5,8,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,5,13,12,3,6,14,22,26,23,25,11,2,21,24,7,15,18,16,8,27,17,19,10,9,20/E:(9,10)(11,12)/rA:27cCCCCCCCCONCCCCCCNCNOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;s11;s12;s13;s10s14;s15;d16;s17;d18;s16s19;s18;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20BrN3O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.6287 |
Area: | 570.893 |
Solvation: | -2.64362 |
Coulombic: | -31.9511 |
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: | 5.62 |
LogP (Chemaxon): | 5.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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