Molecule

ID:83024

General Information
Structure
Molecular Formula
C₂₀H₁₈NOPS
Molecular Mass
351.401781
Exact Mass
351.08467183
Charge
0
InChI
InChI=1S/C20H18NOPS/c1-16-9-8-10-17(15-16)21-20(24)23(22,18-11-4-2-5-12-18)19-13-6-3-7-14-19/h2-15H,1H3,(H,21,24)
InChIKey
BSZTZIRPTASWLQ-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)NC(=S)P(=O)(c1ccccc1)c1ccccc1
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1cccc(c1)C
Calculated Properties
JChem
Acid pKa
5.39293
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
5.8154097
LogD (pH = 7.4)
4.6859593
Log P
6.1601
Molar Refractivity
106.1213
Polarizability
41.17379
Polar Surface Area
29.1
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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