Chemical ID: 5996683

COc1ccc(cc1)c2nc(on2)C3CCCN3C(=O)c4ccc(cc4Cl)Cl
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

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Experimental Annotations

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Descriptor Annotations

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