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Chemical ID: 5996766
Chemical ID:
5996766
Name [?]:
(4-bromophenyl)-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-methanone
SMILES [?]:
c1cc(ccc1c2nc(on2)C3CCCN3C(=O)c4ccc(cc4)Br)Cl
InChi [?]:
InChI=1/C19H15BrClN3O2/c20-14-7-3-13(4-8-14)19(25)24-11-1-2-16(24)18-22-17(23-26-18)12-5-9-15(21)10-6-12/h3-10,16H,1-2,11H2
InChi Info:
AuxInfo=1/0/N:14,13,20,24,1,5,21,23,2,4,15,6,19,22,3,12,7,9,17,25,26,8,11,16,18,10/E:(3,4)(5,6)(7,8)(9,10)/rA:26cCCCCCCCNCONCCCCNCOCCCCCCBrCl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d7s10;s9;s12;s13;s14;s12s15;s16;d17;s17;s19;d20;s21;d22;d19s23;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15BrClN3O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1258 |
Area: | 587.894 |
Solvation: | -2.57151 |
Coulombic: | -32.1911 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 432.698 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.45 |
LogP (Chemaxon): | 4.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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