Molecule

ID:43371

General Information
Structure
Molecular Formula
C₁₅H₁₉NO₃
Molecular Mass
261.31626
Exact Mass
261.13649347
Charge
0
InChI
InChI=1S/C15H19NO3/c17-15(18)12-3-6-16(7-4-12)10-11-1-2-14-13(9-11)5-8-19-14/h1-2,9,12H,3-8,10H2,(H,17,18)
InChIKey
LHSVLAAWDJCGAZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)Cc1ccc2c(c1)CCO2
Isomeric Smiles
C(=O)(C1CCN(Cc2cc3c(OCC3)cc2)CC1)O
Calculated Properties
JChem
Acid pKa
3.791288
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.8650214
LogD (pH = 7.4)
-0.86963344
Log P
-0.8605867
Molar Refractivity
72.7554
Polarizability
28.079699
Polar Surface Area
49.77
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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