Molecule

ID:4457

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃NO₂
Molecular Mass
261.35932
Exact Mass
261.17287898
Charge
0
InChI
InChI=1S/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3
InChIKey
SSEBTPPFLLCUMN-UHFFFAOYSA-N
Canonic Smiles
CCc1cccc2c1oc(c2)C(CNC(C)(C)C)O
Isomeric Smiles
o1c(cc2c1c(ccc2)CC)C(CNC(C)(C)C)O
Calculated Properties
JChem
Acid pKa
13.056745
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.12975577
LogD (pH = 7.4)
1.1637151
Log P
2.992334
Molar Refractivity
77.4349
Polarizability
31.537354
Polar Surface Area
45.4
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.24
LOG S
-3.87
Solubility (Water)
3.56e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation