Molecule

ID:88988

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₂
Molecular Mass
164.16132
Exact Mass
164.05857751
Charge
0
InChI
InChI=1S/C8H8N2O2/c11-5-6-4-7(10-9-6)8-2-1-3-12-8/h1-4,11H,5H2,(H,9,10)
InChIKey
NBADTAIDQSLLHA-UHFFFAOYSA-N
Canonic Smiles
OCc1n[nH]c(c1)c1ccco1
Isomeric Smiles
o1c(ccc1)c1cc(n[nH]1)CO
Calculated Properties
JChem
Acid pKa
9.938892
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.2190014
LogD (pH = 7.4)
0.21780175
Log P
0.21902506
Molar Refractivity
43.4437
Polarizability
17.408875
Polar Surface Area
62.05
Rotatable Bonds
2
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