Molecule

ID:52613

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₃
Molecular Mass
250.29362
Exact Mass
250.13174245
Charge
0
InChI
InChI=1S/C13H18N2O3/c14-7-11-6-12(16)8-15(11)13(17)18-9-10-4-2-1-3-5-10/h1-5,11-12,16H,6-9,14H2/t11-,12-/m0/s1
InChIKey
YFHHDBAFXYRWDK-RYUDHWBXSA-N
Canonic Smiles
NC[C@@H]1C[C@@H](CN1C(=O)OCc1ccccc1)O
Isomeric Smiles
[C@H]1(CN([C@@H](C1)CN)C(=O)OCc1ccccc1)O
Calculated Properties
JChem
Acid pKa
14.81083
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.5874197
LogD (pH = 7.4)
-1.191925
Log P
0.28171116
Molar Refractivity
66.9744
Polarizability
26.542938
Polar Surface Area
75.79
Rotatable Bonds
4
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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