Molecule

ID:115630

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O
Molecular Mass
148.16192
Exact Mass
148.06366289
Charge
0
InChI
InChI=1S/C8H8N2O/c1-10-5-9-7-4-6(11)2-3-8(7)10/h2-5,11H,1H3
InChIKey
NDDDURSMVVKBTL-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)ncn2C
Isomeric Smiles
n1c2c(n(c1)C)ccc(c2)O
Calculated Properties
JChem
Acid pKa
9.12906
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6228051
LogD (pH = 7.4)
1.1497685
Log P
1.1796148
Molar Refractivity
41.8461
Polarizability
17.014162
Polar Surface Area
38.05
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