Molecule

ID:70023

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₂
Molecular Mass
163.17326
Exact Mass
163.06332853
Charge
0
InChI
InChI=1S/C9H9NO2/c11-9-10-8(6-12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,11)/t8-/m1/s1
InChIKey
QDMNNMIOWVJVLY-MRVPVSSYSA-N
Canonic Smiles
O=C1OC[C@@H](N1)c1ccccc1
Isomeric Smiles
O1C(=O)N[C@H](C1)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.515766
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.425394
LogD (pH = 7.4)
1.4253912
Log P
1.425394
Molar Refractivity
43.3
Polarizability
17.026276
Polar Surface Area
38.33
Rotatable Bonds
1
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