Molecule

ID:67809

General Information
Structure
Molecular Formula
C₅H₆N₂O
Molecular Mass
110.11394
Exact Mass
110.04801282
Charge
0
InChI
InChI=1S/C5H6N2O/c6-5-2-1-4(8)3-7-5/h1-3,8H,(H2,6,7)
InChIKey
ZTWYBFHLUJUUDX-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cn1)O
Isomeric Smiles
c1(ccc(cn1)O)N
Calculated Properties
JChem
Acid pKa
10.167422
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.7678203
LogD (pH = 7.4)
0.1548961
Log P
0.21753964
Molar Refractivity
30.8959
Polarizability
11.185558
Polar Surface Area
59.14
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