Molecule

ID:83164

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₂
Molecular Mass
164.16132
Exact Mass
164.05857751
Charge
0
InChI
InChI=1S/C8H8N2O2/c1-11-5-3-2-4-6-7(5)8(9)10-12-6/h2-4H,1H3,(H2,9,10)
InChIKey
YFNIGSJHKGKXEQ-UHFFFAOYSA-N
Canonic Smiles
COc1cccc2c1c(N)no2
Isomeric Smiles
n1c(c2c(cccc2OC)o1)N
Calculated Properties
JChem
Acid pKa
16.084179
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.96450007
LogD (pH = 7.4)
0.96452904
Log P
0.9645294
Molar Refractivity
45.3048
Polarizability
17.479555
Polar Surface Area
61.28
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