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Chemical ID: 5996828
Chemical ID:
5996828
Name [?]:
(2-bromophenyl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-methanone
SMILES [?]:
c1ccc(cc1)c2nc(on2)C3CCCN3C(=O)c4ccccc4Br
InChi [?]:
InChI=1/C19H16BrN3O2/c20-15-10-5-4-9-14(15)19(24)23-12-6-11-16(23)18-21-17(22-25-18)13-7-2-1-3-8-13/h1-5,7-10,16H,6,11-12H2
InChi Info:
AuxInfo=1/0/N:1,2,6,21,22,14,3,5,20,23,13,15,4,19,24,12,7,9,17,25,8,11,16,18,10/E:(2,3)(7,8)/rA:25cCCCCCCCNCONCCCCNCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s9;s12;s13;s14;s12s15;s16;d17;s17;s19;d20;s21;d22;d19s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16BrN3O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9121 |
Area: | 544.182 |
Solvation: | -2.69248 |
Coulombic: | -32.1171 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 398.253 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.82 |
LogP (Chemaxon): | 4.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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