Molecule

ID:62381

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅Cl₂N₃O
Molecular Mass
252.1409
Exact Mass
251.05921748
Charge
0
InChI
InChI=1S/C9H13N3O.2ClH/c1-6-11-8(5-9(13)12-6)7-3-2-4-10-7;;/h5,7,10H,2-4H2,1H3,(H,11,12,13);2*1H
InChIKey
HOPHXCBSLOEBLI-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(nc(n1)C)C1CCCN1.Cl.Cl
Isomeric Smiles
n1c(cc(nc1C)C1NCCC1)O.Cl.Cl
Calculated Properties
JChem
Acid pKa
12.6554785
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.8636142
LogD (pH = 7.4)
-0.21969272
Log P
1.1345681
Molar Refractivity
49.6532
Polarizability
19.075684
Polar Surface Area
58.04
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