Molecule

ID:80817

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₂NO₂PS
Molecular Mass
419.475741
Exact Mass
419.11088658
Charge
0
InChI
InChI=1S/C24H22NO2PS/c1-27-20-16-14-19(15-17-20)25-24(23-13-8-18-29-23)28(26,21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-18,24-25H,1H3
InChIKey
HVEOGMOEKBDHQM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)NC(P(=O)(c1ccccc1)c1ccccc1)c1cccs1
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(c1cccs1)Nc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
15.544548
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
6.218302
LogD (pH = 7.4)
6.2184973
Log P
6.2185
Molar Refractivity
120.3677
Polarizability
46.677486
Polar Surface Area
38.33
Rotatable Bonds
7
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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