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Chemical ID: 5996683
Chemical ID:
5996683
Name [?]:
(2,4-dichlorophenyl)-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-methanone
SMILES [?]:
COc1ccc(cc1)c2nc(on2)C3CCCN3C(=O)c4ccc(cc4Cl)Cl
InChi [?]:
InChI=1/C20H17Cl2N3O3/c1-27-14-7-4-12(5-8-14)18-23-19(28-24-18)17-3-2-10-25(17)20(26)15-9-6-13(21)11-16(15)22/h4-9,11,17H,2-3,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,15,5,7,23,4,8,22,17,25,6,24,3,21,26,14,9,11,19,28,27,10,13,18,20,2,12/E:(4,5)(7,8)/rA:28cCOCCCCCCCNCONCCCCNCOCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d9s12;s11;s14;s15;s16;s14s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s26;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17Cl2N3O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.3344 |
Area: | 621.956 |
Solvation: | -4.21447 |
Coulombic: | -37.9799 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 418.273 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.19 |
LogP (Chemaxon): | 4.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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