Molecule

ID:4640

General Information
Structure
Molecular Formula
C₁₄H₂₂N₂O₃
Molecular Mass
266.33608
Exact Mass
266.16304257
Charge
0
InChI
InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m1/s1
InChIKey
METKIMKYRPQLGS-GFCCVEGCSA-N
Canonic Smiles
O[C@@H](COc1ccc(cc1)CC(=O)N)CNC(C)C
Isomeric Smiles
O=C(N)Cc1ccc(cc1)OC[C@H](O)CNC(C)C
Calculated Properties
JChem
Acid pKa
14.078504
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.7682068
LogD (pH = 7.4)
-1.8002133
Log P
0.42502484
Molar Refractivity
73.5053
Polarizability
29.0903
Polar Surface Area
84.58
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.57
LOG S
-2.79
Solubility (Water)
4.29e-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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