Molecule

ID:72595

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₃
Molecular Mass
250.29362
Exact Mass
250.13174245
Charge
0
InChI
InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)/t12-/m1/s1
InChIKey
VPPJLAIAVCUEMN-GFCCVEGCSA-N
Canonic Smiles
COC[C@H](C(=O)NCc1ccccc1)NC(=O)C
Isomeric Smiles
C(=O)([C@@H](COC)NC(=O)C)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
12.468967
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.022441661
LogD (pH = 7.4)
-0.022444889
Log P
-0.022441605
Molar Refractivity
67.5675
Polarizability
26.340395
Polar Surface Area
67.43
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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