Molecule

ID:80825

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈NOPS
Molecular Mass
303.358981
Exact Mass
303.08467183
Charge
0
InChI
InChI=1S/C16H18NOPS/c1-2-13-17-16(20)19(18,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,17,20)
InChIKey
IGRLBXRICZDIPM-UHFFFAOYSA-N
Canonic Smiles
CCCNC(=S)P(=O)(c1ccccc1)c1ccccc1
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(=S)NCCC
Calculated Properties
JChem
Acid pKa
10.76563
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.345684
LogD (pH = 7.4)
4.345513
Log P
4.3457
Molar Refractivity
88.7943
Polarizability
35.31764
Polar Surface Area
29.1
Rotatable Bonds
5
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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