Molecule

ID:76898

General Information
Structure
Molecular Formula
C₇H₇N₃O
Molecular Mass
149.14998
Exact Mass
149.05891186
Charge
0
InChI
InChI=1S/C7H7N3O/c1-11-7-2-5-3-9-10-6(5)4-8-7/h2-4H,1H3,(H,9,10)
InChIKey
YLHHBXAFEMTGOY-UHFFFAOYSA-N
Canonic Smiles
COc1cc2cn[nH]c2cn1
Isomeric Smiles
n1cc2c(cnc(c2)OC)[nH]1
Calculated Properties
JChem
Acid pKa
10.282016
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5152611
LogD (pH = 7.4)
0.514864
Log P
0.5154215
Molar Refractivity
40.6929
Polarizability
16.270786
Polar Surface Area
50.8
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