Molecule

ID:48608

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅ClN₆O
Molecular Mass
258.708
Exact Mass
258.09958681
Charge
0
InChI
InChI=1S/C9H15ClN6O/c10-7-12-8(11)14-9(13-7)16-3-1-15(2-4-16)5-6-17/h17H,1-6H2,(H2,11,12,13,14)
InChIKey
FATTULMSCULBKH-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)c1nc(N)nc(n1)Cl
Isomeric Smiles
c1(nc(nc(n1)Cl)N)N1CCN(CC1)CCO
Calculated Properties
JChem
Acid pKa
15.252687
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-0.83932006
LogD (pH = 7.4)
0.4428054
Log P
0.5579899
Molar Refractivity
69.3836
Polarizability
24.51419
Polar Surface Area
91.4
Rotatable Bonds
3
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