Molecule
ID:81023
General Information
Molecular Formula
C₂₀H₂₇N₂OPS
Molecular Mass
374.479941
Exact Mass
374.15817112
Charge
0
InChI
InChI=1S/C20H27N2OPS/c1-3-22(4-2)17-11-16-21-20(25)24(23,18-12-7-5-8-13-18)19-14-9-6-10-15-19/h5-10,12-15H,3-4,11,16-17H2,1-2H3,(H,21,25)
InChIKey
VZXHPELOBKPSKN-UHFFFAOYSA-N
Canonic Smiles
CCN(CCCNC(=S)P(=O)(c1ccccc1)c1ccccc1)CC
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(=S)NCCCN(CC)CC
Calculated Properties
JChem
Acid pKa
10.774494
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.83125746
LogD (pH = 7.4)
2.507909
Log P
4.131247
Molar Refractivity
111.9034
Polarizability
44.223206
Polar Surface Area
32.34
Rotatable Bonds
9
Lipinski's Rule of Five
true
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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