Molecule

ID:128839

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉NO₃
Molecular Mass
249.30556
Exact Mass
249.13649347
Charge
0
InChI
InChI=1S/C14H19NO3/c1-2-5-15-6-7-17-14-11-8-10(16)3-4-13(11)18-9-12(14)15/h3-4,8,12,14,16H,2,5-7,9H2,1H3
InChIKey
YOILXOMTHPUMRG-UHFFFAOYSA-N
Canonic Smiles
CCCN1CCOC2C1COc1c2cc(cc1)O
Isomeric Smiles
c12cc(O)ccc1OCC1C2OCCN1CCC
Calculated Properties
JChem
Acid pKa
9.82625
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0896374
LogD (pH = 7.4)
1.963194
Log P
2.0622451
Molar Refractivity
68.7633
Polarizability
27.096233
Polar Surface Area
41.93
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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