Molecule

ID:127396

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂NO₃PS
Molecular Mass
303.357441
Exact Mass
303.1058012
Charge
0
InChI
InChI=1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)
InChIKey
ZCJPOPBZHLUFHF-UHFFFAOYSA-N
Canonic Smiles
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C
Isomeric Smiles
O=P(OCC)(Oc1ccc(SC)c(c1)C)NC(C)C
Calculated Properties
JChem
LogD (pH = 7.4)
3.31
LogD (pH = 5.5)
3.31
Log P
3.31
Rotatable Bonds
7
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
10.54
Polar Surface Area
47.56
Polarizability
32.08
Molar Refractivity
81.54
LOG S
-3.59
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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