Molecule

ID:32454

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₂
Molecular Mass
139.15186
Exact Mass
139.06332853
Charge
0
InChI
InChI=1S/C7H9NO2/c1-10-7-2-6(5-9)3-8-4-7/h2-4,9H,5H2,1H3
InChIKey
VKRWRIKWXFAPEL-UHFFFAOYSA-N
Canonic Smiles
OCc1cncc(c1)OC
Isomeric Smiles
c1(cncc(c1)CO)OC
Calculated Properties
JChem
Acid pKa
14.614768
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.19961645
LogD (pH = 7.4)
-0.16984405
Log P
-0.16944765
Molar Refractivity
37.1802
Polarizability
14.413637
Polar Surface Area
42.35
Rotatable Bonds
2
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