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Chemical ID: 7097848
Chemical ID:
7097848
Name [?]:
(4-bromophenyl)-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-methanone
SMILES [?]:
COc1ccc(cc1)c2nc(on2)C3CCCN(C3)C(=O)c4ccc(cc4)Br
InChi [?]:
InChI=1/C21H20BrN3O3/c1-27-18-10-6-14(7-11-18)19-23-20(28-24-19)16-3-2-12-25(13-16)21(26)15-4-8-17(22)9-5-15/h4-11,16H,2-3,12-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,15,23,27,5,7,24,26,4,8,17,19,6,22,14,25,3,9,11,20,28,10,13,18,21,2,12/E:(4,5)(6,7)(8,9)(10,11)/rA:28cCOCCCCCCCNCONCCCCNCCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d9s12;s11;s14;s15;s16;s17;s14s18;s18;d20;s20;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20BrN3O3 |
All Atoms: | 48 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7121 |
Area: | 618.557 |
Solvation: | -3.75178 |
Coulombic: | -37.862 |
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): | 4.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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