Molecule

ID:48745

General Information
Structure
Molecular Formula
C₉H₂₁ClN₂O
Molecular Mass
208.72884
Exact Mass
208.13424098
Charge
0
InChI
InChI=1S/C9H20N2O.ClH/c1-4-6-11(7-5-2)9(12)8(3)10;/h8H,4-7,10H2,1-3H3;1H
InChIKey
UHYUFNUKCSTULI-UHFFFAOYSA-N
Canonic Smiles
CCCN(C(=O)C(N)C)CCC.Cl
Isomeric Smiles
C(=O)(N(CCC)CCC)C(N)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.8297782
LogD (pH = 7.4)
-0.20021223
Log P
0.82035893
Molar Refractivity
50.6581
Polarizability
20.040365
Polar Surface Area
46.33
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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