Molecule

ID:80917

General Information
Structure
Molecular Formula
C₁₆H₁₈NOPS
Molecular Mass
303.358981
Exact Mass
303.08467183
Charge
0
InChI
InChI=1S/C16H18NOPS/c1-13(2)17-16(20)19(18,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13H,1-2H3,(H,17,20)
InChIKey
MMNBISTVKMTTQI-UHFFFAOYSA-N
Canonic Smiles
CC(NC(=S)P(=O)(c1ccccc1)c1ccccc1)C
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(=S)NC(C)C
Calculated Properties
JChem
Acid pKa
10.674313
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.290181
LogD (pH = 7.4)
4.2899694
Log P
4.2902
Molar Refractivity
88.6891
Polarizability
35.317703
Polar Surface Area
29.1
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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