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Chemical ID: 5996568
Chemical ID:
5996568
Name [?]:
[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-cyclohexyl-methanone
SMILES [?]:
c1cc(ccc1c2nc(on2)C3CCCN3C(=O)C4CCCCC4)Br
InChi [?]:
InChI=1/C19H22BrN3O2/c20-15-10-8-13(9-11-15)17-21-18(25-22-17)16-7-4-12-23(16)19(24)14-5-2-1-3-6-14/h8-11,14,16H,1-7,12H2
InChi Info:
AuxInfo=1/0/N:22,21,23,14,20,24,13,1,5,2,4,15,6,19,3,12,7,9,17,25,8,11,16,18,10/E:(2,3)(5,6)(8,9)(10,11)/rA:25cCCCCCCCNCONCCCCNCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d7s10;s9;s12;s13;s14;s12s15;s16;d17;s17;s19;s20;s21;s22;s19s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22BrN3O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.6037 |
Area: | 564.53 |
Solvation: | -2.50958 |
Coulombic: | -30.2209 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 404.301 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.02 |
LogP (Chemaxon): | 4.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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