Molecule

ID:55854

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆ClN₃O
Molecular Mass
217.69584
Exact Mass
217.09818983
Charge
0
InChI
InChI=1S/C9H15N3O.ClH/c1-2-12-9-3-4-10-5-7(9)8(6-13)11-12;/h10,13H,2-6H2,1H3;1H
InChIKey
XBJWZAJWIIMNSF-UHFFFAOYSA-N
Canonic Smiles
OCc1nn(c2c1CNCC2)CC.Cl
Isomeric Smiles
C1CNCc2c1n(nc2CO)CC.Cl
Calculated Properties
JChem
Acid pKa
14.012761
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.3201509
LogD (pH = 7.4)
-1.6062123
Log P
-0.6384271
Molar Refractivity
62.5492
Polarizability
19.439909
Polar Surface Area
50.08
Rotatable Bonds
2
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