Molecule

ID:31845

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀ClNO₃
Molecular Mass
285.7665
Exact Mass
285.11317119
Charge
0
InChI
InChI=1S/C14H19NO3.ClH/c1-18-13-6-5-11(14(16)17)9-12(13)10-15-7-3-2-4-8-15;/h5-6,9H,2-4,7-8,10H2,1H3,(H,16,17);1H
InChIKey
JCCNSLMDTZMOPD-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1CN1CCCCC1)C(=O)O.Cl
Isomeric Smiles
c1(cc(C(=O)O)ccc1OC)CN1CCCCC1.Cl
Calculated Properties
JChem
Acid pKa
3.8263428
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.45224038
LogD (pH = 7.4)
-0.48376864
Log P
-0.4481882
Molar Refractivity
70.4621
Polarizability
27.013317
Polar Surface Area
49.77
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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