Molecule

ID:1149

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₂N₂O₃
Molecular Mass
266.33608
Exact Mass
266.16304257
Charge
0
InChI
InChI=1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17)/t13-/m0/s1
InChIKey
DURULFYMVIFBIR-ZDUSSCGKSA-N
Canonic Smiles
O[C@H](COc1ccc(cc1)NC(=O)C)CNC(C)C
Isomeric Smiles
O(C[C@@H](O)CNC(C)C)c1ccc(NC(=O)C)cc1
Calculated Properties
JChem
Acid pKa
14.03433
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.3613021
LogD (pH = 7.4)
-1.3933091
Log P
0.83192956
Molar Refractivity
75.2385
Polarizability
29.080378
Polar Surface Area
70.59
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.53
LOG S
-2.74
Solubility (Water)
4.90e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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