Molecule

ID:45596

General Information
Structure
Molecular Formula
C₁₂H₁₆Cl₂N₂O₂
Molecular Mass
291.17364
Exact Mass
290.05888312
Charge
0
InChI
InChI=1S/C12H15ClN2O2.ClH/c13-10-3-5-15-11(6-10)12(16)17-8-9-2-1-4-14-7-9;/h3,5-6,9,14H,1-2,4,7-8H2;1H
InChIKey
WRPJRMAONZAMPW-UHFFFAOYSA-N
Canonic Smiles
Clc1ccnc(c1)C(=O)OCC1CCCNC1.Cl
Isomeric Smiles
C(=O)(c1cc(ccn1)Cl)OCC1CNCCC1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5343642
LogD (pH = 7.4)
-1.018817
Log P
1.694861
Molar Refractivity
65.2348
Polarizability
25.76606
Polar Surface Area
51.22
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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