Molecule

ID:62780

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁Cl₂N₃O
Molecular Mass
306.23134
Exact Mass
305.10616767
Charge
0
InChI
InChI=1S/C13H19N3O.2ClH/c14-13(17)5-4-11-2-1-3-12(16-11)10-6-8-15-9-7-10;;/h1-3,10,15H,4-9H2,(H2,14,17);2*1H
InChIKey
ADNAANCYNHDKRQ-UHFFFAOYSA-N
Canonic Smiles
NC(=O)CCc1cccc(n1)C1CCNCC1.Cl.Cl
Isomeric Smiles
n1c(C2CCNCC2)cccc1CCC(=O)N.Cl.Cl
Calculated Properties
JChem
Acid pKa
16.213486
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.0787926
LogD (pH = 7.4)
-2.3490264
Log P
0.13981175
Molar Refractivity
66.2312
Polarizability
26.08697
Polar Surface Area
68.01
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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