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Chemical ID: 5192855
Chemical ID:
5192855
Name [?]:
(2-bromophenyl)-[3-[3-(4-isopropylphenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-methanone
SMILES [?]:
CC(C)c1ccc(cc1)c2nc(on2)C3CCCN(C3)C(=O)c4ccccc4Br
InChi [?]:
InChI=1/C23H24BrN3O2/c1-15(2)16-9-11-17(12-10-16)21-25-22(29-26-21)18-6-5-13-27(14-18)23(28)19-7-3-4-8-20(19)24/h3-4,7-12,15,18H,5-6,13-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,25,26,17,16,24,27,5,9,6,8,18,20,2,4,7,15,23,28,10,12,21,29,11,14,19,22,13/E:(1,2)(9,10)(11,12)/rA:29cCCCCCCCCCCNCONCCCCNCCOCCCCCCBr/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d10s13;s12;s15;s16;s17;s18;s15s19;s19;d21;s21;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24BrN3O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.4696 |
Area: | 637.074 |
Solvation: | -2.45725 |
Coulombic: | -32.1889 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 454.36 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.15 |
LogP (Chemaxon): | 5.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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