Molecule

ID:67241

General Information
Structure
MolImage
Molecular Formula
C₄H₄N₂O
Molecular Mass
96.08736
Exact Mass
96.03236276
Charge
0
InChI
InChI=1S/C4H4N2O/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)
InChIKey
DNCYBUMDUBHIJZ-UHFFFAOYSA-N
Canonic Smiles
Oc1ccncn1
Isomeric Smiles
c1nc(ccn1)O
Calculated Properties
JChem
Acid pKa
12.2889595
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.34062067
LogD (pH = 7.4)
0.34062204
Log P
0.34062767
Molar Refractivity
25.0167
Polarizability
9.176084
Polar Surface Area
46.01
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
暂无数据
点击上传数据
References
Bioactivity
Navigation