Molecule

ID:84143

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₅N₂O₃PS
Molecular Mass
440.494961
Exact Mass
440.1323503
Charge
0
InChI
InChI=1S/C23H25N2O3PS/c1-19(25-23(30)24-18-17-20-11-5-2-6-12-20)29(26,27-21-13-7-3-8-14-21)28-22-15-9-4-10-16-22/h2-16,19H,17-18H2,1H3,(H2,24,25,30)
InChIKey
DKLKYCAQHYHOSF-UHFFFAOYSA-N
Canonic Smiles
S=C(NC(P(=O)(Oc1ccccc1)Oc1ccccc1)C)NCCc1ccccc1
Isomeric Smiles
P(=O)(C(NC(=S)NCCc1ccccc1)C)(Oc1ccccc1)Oc1ccccc1
Calculated Properties
JChem
Acid pKa
11.82021
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
5.449509
LogD (pH = 7.4)
5.449493
Log P
5.449515
Molar Refractivity
124.1399
Polarizability
49.054653
Polar Surface Area
59.59
Rotatable Bonds
9
Lipinski's Rule of Five
false
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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