Molecule
ID:122249
General Information
Molecular Formula
C₉H₇N₃O
Molecular Mass
173.17138
Exact Mass
173.05891186
Charge
0
InChI
InChI=1S/C9H7N3O/c13-11-6-7-5-10-8-3-1-2-4-9(8)12-7/h1-6,13H/b11-6+
InChIKey
HVEUVILQUUKSFP-IZZDOVSWSA-N
Canonic Smiles
O/N=C/c1cnc2c(n1)cccc2
Isomeric Smiles
n1c(/C=N/O)cnc2c1cccc2
Calculated Properties
JChem
Acid pKa
8.500637
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6951461
LogD (pH = 7.4)
1.6625948
Log P
1.6956036
Molar Refractivity
47.4709
Polarizability
19.312386
Polar Surface Area
58.37
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...