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Chemical ID: 5996906
Chemical ID:
5996906
Name [?]:
2-(4-chlorophenoxy)-1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-ethanone
SMILES [?]:
COc1cccc(c1)c2nc(on2)C3CCCN3C(=O)COc4ccc(cc4)Cl
InChi [?]:
InChI=1/C21H20ClN3O4/c1-27-17-5-2-4-14(12-17)20-23-21(29-24-20)18-6-3-11-25(18)19(26)13-28-16-9-7-15(22)8-10-16/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,16,6,4,15,25,27,24,28,17,8,21,7,26,23,3,14,19,9,11,29,10,13,18,20,2,22,12/E:(7,8)(9,10)/rA:29cCOCCCCCCCNCONCCCCNCOCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;d9s12;s11;s14;s15;s16;s14s17;s18;d19;s19;s21;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20ClN3O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.85753 |
Area: | 645.452 |
Solvation: | -6.27877 |
Coulombic: | -43.8648 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 413.854 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.25 |
LogP (Chemaxon): | 3.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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