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Chemical ID: 5996689
Chemical ID:
5996689
Name [?]:
1-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenoxy-ethanone
SMILES [?]:
COc1ccc(cc1)c2nc(on2)C3CCCN3C(=O)COc4ccccc4
InChi [?]:
InChI=1/C21H21N3O4/c1-26-16-11-9-15(10-12-16)20-22-21(28-23-20)18-8-5-13-24(18)19(25)14-27-17-6-3-2-4-7-17/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,25,27,16,24,28,15,5,7,4,8,17,21,6,3,23,14,19,9,11,10,13,18,20,2,22,12/E:(3,4)(6,7)(9,10)(11,12)/rA:28cCOCCCCCCCNCONCCCCNCOCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d9s12;s11;s14;s15;s16;s14s17;s18;d19;s19;s21;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N3O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.05302 |
Area: | 610.596 |
Solvation: | -6.21187 |
Coulombic: | -44.0835 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 379.409 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.62 |
LogP (Chemaxon): | 3.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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