Molecule
ID:51318
General Information
Molecular Formula
C₆H₉N₃O
Molecular Mass
139.15516
Exact Mass
139.07456192
Charge
0
InChI
InChI=1S/C6H9N3O/c7-4-6(2-1-3-6)5(10)9-8-4/h1-3H2,(H2,7,8)(H,9,10)
InChIKey
XYLDQKUMKZCVCZ-UHFFFAOYSA-N
Canonic Smiles
O=C1NN=C(C21CCC2)N
Isomeric Smiles
C12(C(=NNC1=O)N)CCC2
Calculated Properties
JChem
Acid pKa
10.011518
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.35606426
LogD (pH = 7.4)
-0.3554546
Log P
-0.354492
Molar Refractivity
35.0857
Polarizability
13.453091
Polar Surface Area
67.48
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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...