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Chemical ID: 5988924
Chemical ID:
5988924
Name [?]:
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(p-tolyl)piperidine-1-carboxamide
SMILES [?]:
Cc1ccc(cc1)NC(=O)N2CCCC(C2)c3nc(no3)c4ccc(cc4)Br
InChi [?]:
InChI=1/C21H21BrN4O2/c1-14-4-10-18(11-5-14)23-21(27)26-12-2-3-16(13-26)20-24-19(25-28-20)15-6-8-17(22)9-7-15/h4-11,16H,2-3,12-13H2,1H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,13,14,3,7,23,27,24,26,4,6,12,16,2,22,15,25,5,19,17,9,28,8,18,20,11,10,21/E:(4,5)(6,7)(8,9)(10,11)/rA:28cCCCCCCCNCONCCCCCCNCNOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;s13;s14;s11s15;s15;d17;s18;d19;s17s20;s19;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21BrN4O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.125 |
Area: | 624.889 |
Solvation: | -2.49723 |
Coulombic: | -43.7446 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 441.321 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.68 |
LogP (Chemaxon): | 5.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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