Molecule

ID:62087

General Information
Structure
Molecular Formula
C₁₄H₂₁BrN₂O₂S
Molecular Mass
361.29774
Exact Mass
360.05071092
Charge
0
InChI
InChI=1S/C14H21BrN2O2S/c1-9-11(15)20-12(16-9)10-5-7-17(8-6-10)13(18)19-14(2,3)4/h10H,5-8H2,1-4H3
InChIKey
GPWDALULNWKCDI-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(CC1)c1nc(c(s1)Br)C)OC(C)(C)C
Isomeric Smiles
s1c(nc(c1Br)C)C1CCN(C(=O)OC(C)(C)C)CC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2079701
LogD (pH = 7.4)
3.2079928
Log P
3.207993
Molar Refractivity
82.508
Polarizability
32.39568
Polar Surface Area
42.43
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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