Molecule

ID:42971

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClN₃O
Molecular Mass
213.66408
Exact Mass
213.0668897
Charge
0
InChI
InChI=1S/C9H12ClN3O/c1-6-11-8(7(10)9(14)12-6)13-4-2-3-5-13/h2-5H2,1H3,(H,11,12,14)
InChIKey
UWQVOKUBVYDGMW-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(N2CCCC2)c(c(n1)O)Cl
Isomeric Smiles
c1(c(c(nc(n1)C)O)Cl)N1CCCC1
Calculated Properties
JChem
Acid pKa
11.03918
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.669615
LogD (pH = 7.4)
2.6695902
Log P
2.6696882
Molar Refractivity
56.729
Polarizability
20.666876
Polar Surface Area
49.25
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