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Chemical ID: 5988499
Chemical ID:
5988499
Name [?]:
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-3-phenyl-prop-2-en-1-one
SMILES [?]:
c1ccc(cc1)C=CC(=O)N2CCCCC2c3nc(no3)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C22H20ClN3O2/c23-18-12-10-17(11-13-18)21-24-22(28-25-21)19-8-4-5-15-26(19)20(27)14-9-16-6-2-1-3-7-16/h1-3,6-7,9-14,19H,4-5,8,15H2
InChi Info:
AuxInfo=1/0/N:1,2,6,14,13,3,5,15,7,23,27,24,26,8,12,4,22,25,16,9,19,17,28,18,20,11,10,21/E:(2,3)(6,7)(10,11)(12,13)/rA:28cCCCCCCCCCONCCCCCCNCNOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;s11;s12;s13;s14;s11s15;s16;d17;s18;d19;s17s20;s19;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20ClN3O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.013 |
Area: | 571.073 |
Solvation: | -3.26384 |
Coulombic: | -31.5175 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 393.866 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.28 |
LogP (Chemaxon): | 4.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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