Molecule

ID:60279

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₄O₂
Molecular Mass
204.18542
Exact Mass
204.06472552
Charge
0
InChI
InChI=1S/C9H8N4O2/c10-9-11-7(12-13-9)5-3-1-2-4-6(5)8(14)15/h1-4H,(H,14,15)(H3,10,11,12,13)
InChIKey
GSWHDMVMXOOKEU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccc1c1n[nH]c(n1)N
Isomeric Smiles
n1c(n[nH]c1N)c1c(C(=O)O)cccc1
Calculated Properties
JChem
Acid pKa
2.6640005
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.91553205
LogD (pH = 7.4)
-2.040467
Log P
0.22094049
Molar Refractivity
65.7605
Polarizability
20.030252
Polar Surface Area
104.89
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