Molecule

ID:35909

General Information
Structure
Loading...
Molecular Formula
C₉H₉NO₂
Molecular Mass
163.17326
Exact Mass
163.06332853
Charge
0
InChI
InChI=1S/C9H9NO2/c1-12-9-4-2-3-8(5-9)6-10-7-11/h2-5H,6H2,1H3
InChIKey
QWGAJMDRYUIPIT-UHFFFAOYSA-N
Canonic Smiles
O=C=NCc1cccc(c1)OC
Isomeric Smiles
C(=NCc1cc(OC)ccc1)=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.5241823
LogD (pH = 7.4)
1.5241823
Log P
1.5241823
Molar Refractivity
44.414
Polarizability
17.021727
Polar Surface Area
38.66
Rotatable Bonds
3
Lipinski's Rule of Five
true
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...