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Chemical ID: 5996643
Chemical ID:
5996643
Name [?]:
(3,4-dichlorophenyl)-[2-[3-(p-tolyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-methanone
SMILES [?]:
Cc1ccc(cc1)c2nc(on2)C3CCCN3C(=O)c4ccc(c(c4)Cl)Cl
InChi [?]:
InChI=1/C20H17Cl2N3O2/c1-12-4-6-13(7-5-12)18-23-19(27-24-18)17-3-2-10-25(17)20(26)14-8-9-15(21)16(22)11-14/h4-9,11,17H,2-3,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,15,14,3,7,4,6,21,22,16,25,2,5,20,23,24,13,8,10,18,27,26,9,12,17,19,11/E:(4,5)(6,7)/rA:27cCCCCCCCCNCONCCCCNCOCCCCCCClCl/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s10;s13;s14;s15;s13s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17Cl2N3O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.4595 |
Area: | 604.337 |
Solvation: | -2.64891 |
Coulombic: | -32.0928 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 402.273 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.71 |
LogP (Chemaxon): | 4.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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