Molecule

ID:83206

General Information
Structure
Molecular Formula
C₁₂H₁₅ClNO₂PS₂
Molecular Mass
335.809761
Exact Mass
334.99703504
Charge
0
InChI
InChI=1S/C12H15ClNO2PS2/c1-3-14-17(15,16-2)18-8-10-9-6-4-5-7-11(9)19-12(10)13/h4-7H,3,8H2,1-2H3,(H,14,15)
InChIKey
YQKIVTWPBIQXRM-UHFFFAOYSA-N
Canonic Smiles
CCNP(=O)(SCc1c(Cl)sc2c1cccc2)OC
Isomeric Smiles
s1c(c(c2ccccc12)CSP(=O)(NCC)OC)Cl
Calculated Properties
JChem
Acid pKa
14.00333
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.6069083
LogD (pH = 7.4)
3.6069083
Log P
3.6069083
Molar Refractivity
83.2135
Polarizability
34.026726
Polar Surface Area
38.33
Rotatable Bonds
6
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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