Molecule

ID:19048

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₃
Molecular Mass
250.29362
Exact Mass
250.13174245
Charge
0
InChI
InChI=1S/C13H18N2O3/c16-10-9-14-5-7-15(8-6-14)12-3-1-11(2-4-12)13(17)18/h1-4,16H,5-10H2,(H,17,18)
InChIKey
BEQXROVHHVUMIU-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)c1ccc(cc1)C(=O)O
Isomeric Smiles
N1(c2ccc(C(=O)O)cc2)CCN(CC1)CCO
Calculated Properties
JChem
Acid pKa
4.495313
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.7030251
LogD (pH = 7.4)
-1.8032744
Log P
-1.6833366
Molar Refractivity
70.0852
Polarizability
26.273287
Polar Surface Area
64.01
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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