Molecule

ID:53709

General Information
Structure
Molecular Formula
C₁₃H₁₈N₂O₂
Molecular Mass
234.29422
Exact Mass
234.13682783
Charge
0
InChI
InChI=1S/C13H18N2O2/c14-12(16)13(17)6-8-15(9-7-13)10-11-4-2-1-3-5-11/h1-5,17H,6-10H2,(H2,14,16)
InChIKey
YZVZPVSOBJCEJS-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C1(O)CCN(CC1)Cc1ccccc1
Isomeric Smiles
C1(C(=O)N)(CCN(CC1)Cc1ccccc1)O
Calculated Properties
JChem
Acid pKa
12.746888
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.7752964
LogD (pH = 7.4)
-1.0312557
Log P
0.13189001
Molar Refractivity
66.2716
Polarizability
25.840553
Polar Surface Area
66.56
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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