Molecule
ID:82267
General Information
Molecular Formula
C₁₅H₂₁ClN₃O₃PS
Molecular Mass
389.837301
Exact Mass
389.07297686
Charge
0
InChI
InChI=1S/C15H21ClN3O3PS/c1-5-20-23(24,21-6-2)22-15-10-14(19(4)18-15)17-12-8-7-11(3)13(16)9-12/h7-10,17H,5-6H2,1-4H3
InChIKey
PLECEEWGAUCPNJ-UHFFFAOYSA-N
Canonic Smiles
CCOP(=S)(Oc1nn(c(c1)Nc1ccc(c(c1)Cl)C)C)OCC
Isomeric Smiles
n1c(cc(n1C)Nc1cc(c(cc1)C)Cl)OP(=S)(OCC)OCC
Calculated Properties
JChem
Acid pKa
18.770746
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.0442085
LogD (pH = 7.4)
5.0442224
Log P
5.044223
Molar Refractivity
112.1669
Polarizability
39.407997
Polar Surface Area
57.54
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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