Molecule

ID:67261

General Information
Structure
Molecular Formula
C₆H₇NO
Molecular Mass
109.12588
Exact Mass
109.05276385
Charge
0
InChI
InChI=1S/C6H7NO/c1-5-2-3-6(8)7-4-5/h2-4H,1H3,(H,7,8)
InChIKey
SOHMZGMHXUQHGE-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cn1)C
Isomeric Smiles
c1(ccc(cn1)C)O
Calculated Properties
JChem
Acid pKa
12.136727
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5589403
LogD (pH = 7.4)
1.5598671
Log P
1.5598869
Molar Refractivity
31.2367
Polarizability
11.799568
Polar Surface Area
33.12
Rotatable Bonds
0
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