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Chemical ID: 5987955
Chemical ID:
5987955
Name [?]:
[3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-(4-tert-butylphenyl)-methanone
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)N2CCCC(C2)c3nc(no3)c4ccc(cc4)Br
InChi [?]:
InChI=1/C24H26BrN3O2/c1-24(2,3)19-10-6-17(7-11-19)23(29)28-14-4-5-18(15-28)22-26-21(27-30-22)16-8-12-20(25)13-9-16/h6-13,18H,4-5,14-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,15,16,7,9,25,29,6,10,26,28,14,18,24,8,17,5,27,21,19,11,2,30,20,22,13,12,23/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/rA:30cCCCCCCCCCCCONCCCCCCNCNOCCCCCCBr/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;s16;s13s17;s17;d19;s20;d21;s19s22;s21;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H26BrN3O2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.1747 |
Area: | 659.63 |
Solvation: | -2.31609 |
Coulombic: | -32.5247 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 468.386 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.57 |
LogP (Chemaxon): | 6.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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