Molecule

ID:2215

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO
Molecular Mass
135.16316
Exact Mass
135.06841391
Charge
0
InChI
InChI=1S/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10)
InChIKey
IIBOGKHTXBPGEI-UHFFFAOYSA-N
Canonic Smiles
O=CNCc1ccccc1
Isomeric Smiles
O=CNCc1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
0.87
LogD (pH = 5.5)
0.87
Log P
0.87
Rotatable Bonds
2
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
-1.29
Polar Surface Area
29.10
Polarizability
14.43
Molar Refractivity
39.48
LOG S
-1.13
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