Molecule
ID:124557
General Information
Molecular Formula
C₈H₉N₅O₂
Molecular Mass
207.18936
Exact Mass
207.07562455
Charge
0
InChI
InChI=1S/C8H9N5O2/c1-15-6-3-4(2-5(9)7(6)14)8-10-12-13-11-8/h2-3,14H,9H2,1H3,(H,10,11,12,13)
InChIKey
UYPPLYCZNRWAMF-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1O)N)c1n[nH]nn1
Isomeric Smiles
c1(nn[nH]n1)c1cc(c(c(c1)OC)O)N
Calculated Properties
JChem
Acid pKa
7.471187
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
0.6906649
LogD (pH = 7.4)
0.4391646
Log P
0.6963685
Molar Refractivity
66.5647
Polarizability
19.984163
Polar Surface Area
109.94
Rotatable Bonds
2
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...