Molecule

ID:16344

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₂
Molecular Mass
139.15186
Exact Mass
139.06332853
Charge
0
InChI
InChI=1S/C7H9NO2/c1-10-7-2-3-8-6(4-7)5-9/h2-4,9H,5H2,1H3
InChIKey
GBMRUSRMPOUVEK-UHFFFAOYSA-N
Canonic Smiles
COc1ccnc(c1)CO
Isomeric Smiles
C(O)c1cc(ccn1)OC
Calculated Properties
JChem
Acid pKa
14.106978
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.73528093
LogD (pH = 7.4)
-0.10894124
Log P
-0.087975755
Molar Refractivity
36.658
Polarizability
14.411449
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