Molecule

ID:83266

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₂NOPS
Molecular Mass
379.454941
Exact Mass
379.11597196
Charge
0
InChI
InChI=1S/C22H22NOPS/c1-2-9-18-14-16-19(17-15-18)23-22(26)25(24,20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-17H,2,9H2,1H3,(H,23,26)
InChIKey
PEANMVDNBIMUGH-UHFFFAOYSA-N
Canonic Smiles
CCCc1ccc(cc1)NC(=S)P(=O)(c1ccccc1)c1ccccc1
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1ccc(cc1)CCC
Calculated Properties
JChem
Acid pKa
5.418556
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
6.621464
LogD (pH = 7.4)
5.485898
Log P
6.9527
Molar Refractivity
115.3233
Polarizability
44.865604
Polar Surface Area
29.1
Rotatable Bonds
6
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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