Molecule

ID:55244

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₃Cl₂N₃O
Molecular Mass
320.25792
Exact Mass
319.12181773
Charge
0
InChI
InChI=1S/C14H21N3O.2ClH/c1-11-3-4-13(9-12(11)2)16-14(18)10-17-7-5-15-6-8-17;;/h3-4,9,15H,5-8,10H2,1-2H3,(H,16,18);2*1H
InChIKey
LWLFYSFYDXUGRI-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(c(c1)C)C)CN1CCNCC1.Cl.Cl
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)C)C)CN1CCNCC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
13.817608
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.427905
LogD (pH = 7.4)
0.07317944
Log P
1.5933691
Molar Refractivity
75.1878
Polarizability
28.43009
Polar Surface Area
44.37
Rotatable Bonds
3
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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