Molecule

ID:106

General Information
Structure
Loading...
Molecular Formula
C₁₃H₂₁NO₃
Molecular Mass
239.31074
Exact Mass
239.15214354
Charge
0
InChI
InChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3
InChIKey
HUYWAWARQUIQLE-UHFFFAOYSA-N
Canonic Smiles
CCC(C(c1ccc(c(c1)O)O)O)NC(C)C
Isomeric Smiles
OC(C(NC(C)C)CC)c1cc(O)c(O)cc1
Calculated Properties
JChem
Acid pKa
10.005785
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-1.1862651
LogD (pH = 7.4)
-0.22287796
Log P
1.0474801
Molar Refractivity
67.3405
Polarizability
26.567184
Polar Surface Area
72.72
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.63
LOG S
-1.88
Solubility (Water)
3.18e+00 g/l
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...