Molecule

ID:80786

General Information
Structure
Molecular Formula
C₂₁H₂₂NO₂P
Molecular Mass
351.378641
Exact Mass
351.13881558
Charge
0
InChI
InChI=1S/C21H22NO2P/c1-22(2)18-15-13-17(14-16-18)21(23)25(24,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16,21,23H,1-2H3
InChIKey
YGZOJJVDSWQLDW-UHFFFAOYSA-N
Canonic Smiles
OC(P(=O)(c1ccccc1)c1ccccc1)c1ccc(cc1)N(C)C
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(c1ccc(cc1)N(C)C)O
Calculated Properties
JChem
Acid pKa
12.814543
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.6579366
LogD (pH = 7.4)
4.726254
Log P
4.7272
Molar Refractivity
103.4527
Polarizability
40.223907
Polar Surface Area
40.54
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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