Molecule

ID:127779

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₀BrN₂O₄P
Molecular Mass
451.250861
Exact Mass
450.03440576
Charge
0
InChI
InChI=1S/C19H20BrN2O4P/c1-3-25-27(24,26-4-2)13-14-5-7-15(8-6-14)19(23)22-18-10-9-17(20)11-16(18)12-21/h5-11H,3-4,13H2,1-2H3,(H,22,23)
InChIKey
KPRTURMJVWXURQ-UHFFFAOYSA-N
Canonic Smiles
CCOP(=O)(Cc1ccc(cc1)C(=O)Nc1ccc(cc1C#N)Br)OCC
Isomeric Smiles
Brc1cc(C#N)c(NC(=O)c2ccc(cc2)CP(=O)(OCC)OCC)cc1
Calculated Properties
JChem
Acid pKa
9.7559805
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.0247707
LogD (pH = 7.4)
4.022951
Log P
4.0247936
Molar Refractivity
109.2541
Polarizability
41.48232
Polar Surface Area
88.42
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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