Molecule

ID:13064

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₂ClNO₃
Molecular Mass
287.78238
Exact Mass
287.12882125
Charge
0
InChI
InChI=1S/C14H21NO3.ClH/c1-10(2)7-8-18-12-5-3-11(4-6-12)13(15)9-14(16)17;/h3-6,10,13H,7-9,15H2,1-2H3,(H,16,17);1H
InChIKey
IRNDNZUQXBNPNZ-UHFFFAOYSA-N
Canonic Smiles
CC(CCOc1ccc(cc1)C(CC(=O)O)N)C.Cl
Isomeric Smiles
O=C(O)CC(c1ccc(cc1)OCCC(C)C)N.Cl
Calculated Properties
JChem
Acid pKa
3.5066485
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.060855452
LogD (pH = 7.4)
0.063005045
Log P
0.063815415
Molar Refractivity
69.871
Polarizability
27.768267
Polar Surface Area
72.55
Rotatable Bonds
7
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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