Molecule
ID:79815
General Information
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c1-5(12)7-2-6(13)3-9(11)8(7)4-10/h2-3,13H,11H2,1H3
InChIKey
PBQZFGHPXIXUAH-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)cc(cc1C(=O)C)O
Isomeric Smiles
N#Cc1c(cc(cc1N)O)C(=O)C
Calculated Properties
JChem
Acid pKa
7.607548
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.25112322
LogD (pH = 7.4)
0.046716835
Log P
0.25449824
Molar Refractivity
48.8637
Polarizability
17.663158
Polar Surface Area
87.11
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
No Data Available
Click here to submit data
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
Loading...
Bioactivity
Loading...