Molecule

ID:52475

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO
Molecular Mass
137.17904
Exact Mass
137.08406398
Charge
0
InChI
InChI=1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3
InChIKey
IDPURXSQCKYKIJ-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(cc1)OC
Isomeric Smiles
NCc1ccc(cc1)OC
Calculated Properties
JChem
LogD (pH = 7.4)
-0.92
LogD (pH = 5.5)
-2.02
Log P
0.94
Rotatable Bonds
2
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
9.29
Polar Surface Area
35.25
Polarizability
15.31
Molar Refractivity
40.99
LOG S
-1.03
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation