Molecule

ID:43501

General Information
Structure
Molecular Formula
C₁₂H₈N₂O₂
Molecular Mass
212.20412
Exact Mass
212.05857751
Charge
0
InChI
InChI=1S/C12H8N2O2/c15-11-8(4-3-7-13-11)12-14-9-5-1-2-6-10(9)16-12/h1-7H,(H,13,15)
InChIKey
IMBFGQSBFRQBTA-UHFFFAOYSA-N
Canonic Smiles
Oc1ncccc1c1nc2c(o1)cccc2
Isomeric Smiles
c1(nc2c(o1)cccc2)c1c(nccc1)O
Calculated Properties
JChem
Acid pKa
10.343448
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4178255
LogD (pH = 7.4)
2.4173677
Log P
2.4178555
Molar Refractivity
67.9622
Polarizability
23.832455
Polar Surface Area
59.15
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