Molecule

ID:81574

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈N₃O₃PS
Molecular Mass
303.317681
Exact Mass
303.08064908
Charge
0
InChI
InChI=1S/C11H18N3O3PS/c1-3-16-18(19,17-4-2)14-11(15)13-9-10-7-5-6-8-12-10/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15,19)
InChIKey
FOTAOYBPHIUWHB-UHFFFAOYSA-N
Canonic Smiles
CCOP(=S)(NC(=O)NCc1ccccn1)OCC
Isomeric Smiles
P(=S)(NC(=O)NCc1ncccc1)(OCC)OCC
Calculated Properties
JChem
Acid pKa
7.650835
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.2107983
LogD (pH = 7.4)
1.0646342
Log P
1.2314386
Molar Refractivity
77.7128
Polarizability
30.914146
Polar Surface Area
72.48
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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