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Chemical ID: 5996727
Chemical ID:
5996727
Name [?]:
[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3,4-dichlorophenyl)-methanone
SMILES [?]:
c1cc(cc(c1)Cl)c2nc(on2)C3CCCN3C(=O)c4ccc(c(c4)Cl)Cl
InChi [?]:
InChI=1/C19H14Cl3N3O2/c20-13-4-1-3-11(9-13)17-23-18(27-24-17)16-5-2-8-25(16)19(26)12-6-7-14(21)15(22)10-12/h1,3-4,6-7,9-10,16H,2,5,8H2
InChi Info:
AuxInfo=1/0/N:1,15,2,6,14,21,22,16,4,25,3,20,5,23,24,13,8,10,18,7,27,26,9,12,17,19,11/rA:27cCCCCCCClCNCONCCCCNCOCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s10;d8s11;s10;s13;s14;s15;s13s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H14Cl3N3O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.8387 |
Area: | 619.736 |
Solvation: | -2.65472 |
Coulombic: | -32.252 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 422.692 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.89 |
LogP (Chemaxon): | 5.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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