Molecule

ID:51232

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₃
Molecular Mass
250.29362
Exact Mass
250.13174245
Charge
0
InChI
InChI=1S/C13H18N2O3/c1-2-18-13(17)15-8-6-14(7-9-15)11-4-3-5-12(16)10-11/h3-5,10,16H,2,6-9H2,1H3
InChIKey
VCCQRYRZTDOTEQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)N1CCN(CC1)c1cccc(c1)O
Isomeric Smiles
N1(C(=O)OCC)CCN(c2cc(O)ccc2)CC1
Calculated Properties
JChem
Acid pKa
9.769021
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8274549
LogD (pH = 7.4)
1.8259901
Log P
1.8278373
Molar Refractivity
69.161
Polarizability
26.15519
Polar Surface Area
53.01
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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