Molecule

ID:32509

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₃
Molecular Mass
169.17784
Exact Mass
169.07389322
Charge
0
InChI
InChI=1S/C8H11NO3/c1-11-7-4-3-6(5-10)9-8(7)12-2/h3-4,10H,5H2,1-2H3
InChIKey
FASQBELOVBMULV-UHFFFAOYSA-N
Canonic Smiles
COc1nc(CO)ccc1OC
Isomeric Smiles
c1(c(nc(cc1)CO)OC)OC
Calculated Properties
JChem
Acid pKa
14.252423
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.34848282
LogD (pH = 7.4)
0.34880632
Log P
0.34881052
Molar Refractivity
43.4347
Polarizability
16.963062
Polar Surface Area
51.58
Rotatable Bonds
3
Lipinski's Rule of Five
true
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