Molecule

ID:6155

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉NO₄P-
Molecular Mass
332.310821
Exact Mass
332.10516972
Charge
-1
InChI
InChI=1S/C17H20NO4P/c1-13(16-6-4-3-5-7-16)22-23(20,21)12-15-8-10-17(11-9-15)18-14(2)19/h3-11,13H,12H2,1-2H3,(H,18,19)(H,20,21)/p-1/t13-/m1/s1
InChIKey
YPTMOJMDCPUCJT-CYBMUJFWSA-M
Canonic Smiles
CC(=O)Nc1ccc(cc1)CP(=O)(O[C@@H](c1ccccc1)C)[O-]
Isomeric Smiles
[O-]P(=O)(O[C@@H](c1ccccc1)C)Cc1ccc(NC(=O)C)cc1
Calculated Properties
JChem
Acid pKa
1.8861289
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.2740029
LogD (pH = 7.4)
0.2535185
Log P
2.559073
Molar Refractivity
89.1694
Polarizability
34.631695
Polar Surface Area
78.46
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.51
LOG S
-3.79
Solubility (Water)
5.69e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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