Molecule

ID:87676

General Information
Structure
MolImage
Molecular Formula
C₆H₄N₂O
Molecular Mass
120.10876
Exact Mass
120.03236276
Charge
0
InChI
InChI=1S/C6H4N2O/c7-3-5-1-2-6(9)8-4-5/h1-2,4H,(H,8,9)
InChIKey
CCQUUHVUQQFTGV-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(nc1)O
Isomeric Smiles
n1cc(ccc1O)C#N
Calculated Properties
JChem
Acid pKa
9.620082
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9025292
LogD (pH = 7.4)
0.89998555
Log P
0.9025618
Molar Refractivity
31.9171
Polarizability
11.884086
Polar Surface Area
56.91
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