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Chemical ID: 5996732
Chemical ID:
5996732
Name [?]:
[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-ethylphenyl)-methanone
SMILES [?]:
CCc1ccc(cc1)C(=O)N2CCCC2c3nc(no3)c4cccc(c4)Cl
InChi [?]:
InChI=1/C21H20ClN3O2/c1-2-14-8-10-15(11-9-14)21(26)25-12-4-7-18(25)20-23-19(24-27-20)16-5-3-6-17(22)13-16/h3,5-6,8-11,13,18H,2,4,7,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,23,13,22,24,14,4,8,5,7,12,26,3,6,21,25,15,18,16,9,27,17,19,11,10,20/E:(8,9)(10,11)/rA:27cCCCCCCCCCONCCCCCNCNOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;s11s14;s15;d16;s17;d18;s16s19;s18;s21;d22;s23;d24;d21s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20ClN3O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5022 |
Area: | 603.573 |
Solvation: | -2.58715 |
Coulombic: | -32.5883 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 381.855 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.55 |
LogP (Chemaxon): | 4.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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