Molecule

ID:33892

General Information
Structure
Molecular Formula
C₁₃H₂₀ClN₃O
Molecular Mass
269.7704
Exact Mass
269.12948996
Charge
0
InChI
InChI=1S/C13H19N3O.ClH/c1-10-3-2-4-12(9-10)15-13(17)16-7-5-11(14)6-8-16;/h2-4,9,11H,5-8,14H2,1H3,(H,15,17);1H
InChIKey
ROTJZVOWRMTUSG-UHFFFAOYSA-N
Canonic Smiles
NC1CCN(CC1)C(=O)Nc1cccc(c1)C.Cl
Isomeric Smiles
C(=O)(N1CCC(CC1)N)Nc1cc(ccc1)C.Cl
Calculated Properties
JChem
Acid pKa
13.429952
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.9684627
LogD (pH = 7.4)
-1.3994888
Log P
1.049362
Molar Refractivity
69.8141
Polarizability
26.270126
Polar Surface Area
58.36
Rotatable Bonds
1
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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