Molecule

ID:55879

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀Cl₂N₂O₂
Molecular Mass
319.2268
Exact Mass
318.09018325
Charge
0
InChI
InChI=1S/C14H18N2O2.2ClH/c1-3-7-13-15-10-8-5-6-9-12(10)16(13)11(4-2)14(17)18;;/h5-6,8-9,11H,3-4,7H2,1-2H3,(H,17,18);2*1H
InChIKey
GBODEDNZMHTRJZ-UHFFFAOYSA-N
Canonic Smiles
CCCc1nc2c(n1C(C(=O)O)CC)cccc2.Cl.Cl
Isomeric Smiles
n1(c(nc2c1cccc2)CCC)C(C(=O)O)CC.Cl.Cl
Calculated Properties
JChem
Acid pKa
4.261659
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8454232
LogD (pH = 7.4)
0.62403417
Log P
1.9141408
Molar Refractivity
68.6363
Polarizability
27.964611
Polar Surface Area
55.12
Rotatable Bonds
5
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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