Molecule

ID:32256

General Information
Structure
Molecular Formula
C₁₄H₂₁BrN₂O₃S
Molecular Mass
377.29714
Exact Mass
376.04562554
Charge
0
InChI
InChI=1S/C14H21BrN2O3S/c1-3-9-17(10-4-2)21(19,20)13-7-5-12(6-8-13)16-14(18)11-15/h5-8H,3-4,9-11H2,1-2H3,(H,16,18)
InChIKey
PFVXLFJKQKNJQH-UHFFFAOYSA-N
Canonic Smiles
CCCN(S(=O)(=O)c1ccc(cc1)NC(=O)CBr)CCC
Isomeric Smiles
S(=O)(=O)(c1ccc(NC(=O)CBr)cc1)N(CCC)CCC
Calculated Properties
JChem
Acid pKa
12.879605
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7458389
LogD (pH = 7.4)
2.7458375
Log P
2.7458389
Molar Refractivity
89.1542
Polarizability
34.300728
Polar Surface Area
66.48
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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