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Chemical ID: 5988035
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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Experimental Annotations
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Descriptor Annotations
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