Molecule

ID:66533

General Information
Structure
Molecular Formula
C₄H₆N₂O
Molecular Mass
98.10324
Exact Mass
98.04801282
Charge
0
InChI
InChI=1S/C4H6N2O/c7-4-6-3-1-2-5-6/h1-3,7H,4H2
InChIKey
BYUMAPPWWKNLNX-UHFFFAOYSA-N
Canonic Smiles
OCn1cccn1
Isomeric Smiles
C(O)n1nccc1
Calculated Properties
JChem
Acid pKa
13.177539
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.1789695
LogD (pH = 7.4)
-0.17889686
Log P
-0.17889519
Molar Refractivity
36.0632
Polarizability
9.622856
Polar Surface Area
38.05
Rotatable Bonds
1
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