Molecule

ID:50943

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₆ClN₃O₄S
Molecular Mass
391.91334
Exact Mass
391.13325501
Charge
0
InChI
InChI=1S/C16H25N3O4S.ClH/c1-16(2,3)23-15(20)18-13-8-10-19(11-9-13)24(21,22)14-6-4-12(17)5-7-14;/h4-7,13H,8-11,17H2,1-3H3,(H,18,20);1H
InChIKey
SDJVNTTZIPMZQW-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NC1CCN(CC1)S(=O)(=O)c1ccc(cc1)N.Cl
Isomeric Smiles
S(=O)(=O)(N1CCC(NC(=O)OC(C)(C)C)CC1)c1ccc(N)cc1.Cl
Calculated Properties
JChem
Acid pKa
14.356226
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.9006689
LogD (pH = 7.4)
0.90097404
Log P
0.90097797
Molar Refractivity
92.9645
Polarizability
36.37997
Polar Surface Area
101.73
Rotatable Bonds
4
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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