Molecule

ID:55246

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇Cl₄N₃O
Molecular Mass
361.09488
Exact Mass
359.0125729
Charge
0
InChI
InChI=1S/C12H15Cl2N3O.2ClH/c13-9-5-10(14)7-11(6-9)16-12(18)8-17-3-1-15-2-4-17;;/h5-7,15H,1-4,8H2,(H,16,18);2*1H
InChIKey
QASCRYBCGNIGPV-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(Cl)cc(c1)Cl)CN1CCNCC1.Cl.Cl
Isomeric Smiles
C(=O)(Nc1cc(cc(c1)Cl)Cl)CN1CCNCC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
12.956876
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.2449872
LogD (pH = 7.4)
0.25582656
Log P
1.7746156
Molar Refractivity
74.715
Polarizability
28.674717
Polar Surface Area
44.37
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