Molecule

ID:63791

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₄O
Molecular Mass
188.18602
Exact Mass
188.0698109
Charge
0
InChI
InChI=1S/C9H8N4O/c10-9-6(5-12-13-9)8(14)7-3-1-2-4-11-7/h1-5H,(H3,10,12,13)
InChIKey
DFXNAJDPHAGQPI-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cn[nH]c1N)c1ccccn1
Isomeric Smiles
c1ccc(C(=O)c2cn[nH]c2N)nc1
Calculated Properties
JChem
Acid pKa
9.104025
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.81430036
LogD (pH = 7.4)
0.80702245
Log P
0.8153258
Molar Refractivity
51.7457
Polarizability
19.049969
Polar Surface Area
84.66
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