Molecule

ID:4752

General Information
Structure
Molecular Formula
C₁₅H₁₆N₂O₂
Molecular Mass
256.29974
Exact Mass
256.12117776
Charge
0
InChI
InChI=1S/C15H16N2O2/c16-10-15(18)17-13-6-8-14(9-7-13)19-11-12-4-2-1-3-5-12/h1-9H,10-11,16H2,(H,17,18)
InChIKey
YJPUATSIKWOSST-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)Nc1ccc(cc1)OCc1ccccc1
Isomeric Smiles
c1ccccc1COc1ccc(cc1)NC(=O)CN
Calculated Properties
JChem
Acid pKa
13.988667
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.5194311
LogD (pH = 7.4)
1.1749803
Log P
1.8536282
Molar Refractivity
75.3565
Polarizability
28.843626
Polar Surface Area
64.35
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.75
LOG S
-3.64
Solubility (Water)
5.83e-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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