Molecule

ID:3012

General Information
Structure
Molecular Formula
C₁₆H₂₁NO₂
Molecular Mass
259.34344
Exact Mass
259.15722892
Charge
0
InChI
InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m1/s1
InChIKey
AQHHHDLHHXJYJD-CQSZACIVSA-N
Canonic Smiles
O[C@@H](COc1cccc2c1cccc2)CNC(C)C
Isomeric Smiles
CC(C)NC[C@@H](O)COc1cccc2c1cccc2
Calculated Properties
JChem
Acid pKa
14.08793
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.6095358
LogD (pH = 7.4)
0.3584574
Log P
2.583696
Molar Refractivity
76.8257
Polarizability
31.766071
Polar Surface Area
41.49
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.03
LOG S
-3.51
Solubility (Water)
7.94e-02 g/l
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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