Molecule

ID:132080

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈Cl₂N₂O₂
Molecular Mass
317.21092
Exact Mass
316.07453319
Charge
0
InChI
InChI=1S/C14H17ClN2O2.ClH/c1-17(2,3)9-4-5-10-19-14(18)16-13-8-6-7-12(15)11-13;/h6-8,11H,9-10H2,1-3H3;1H
InChIKey
CXFZFEJJLNLOTA-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cccc(c1)Cl)OCC#CC[N+](C)(C)C.[Cl-]
Isomeric Smiles
C[N+](C)(C)CC#CCOC(=O)Nc1cccc(c1)Cl.[Cl-]
Calculated Properties
JChem
Acid pKa
12.861879
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.2355549
LogD (pH = 7.4)
-1.2354636
Log P
-1.2355561
Molar Refractivity
89.8455
Polarizability
29.19668
Polar Surface Area
38.33
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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