Molecule

ID:48932

General Information
Structure
MolImage
Molecular Formula
C₉H₁₉ClN₂O₂
Molecular Mass
222.71236
Exact Mass
222.11350554
Charge
0
InChI
InChI=1S/C9H18N2O2.ClH/c1-11(6-7-12)9(13)8-4-2-3-5-10-8;/h8,10,12H,2-7H2,1H3;1H
InChIKey
PQOCVJOUXDNJLA-UHFFFAOYSA-N
Canonic Smiles
OCCN(C(=O)C1CCCCN1)C.Cl
Isomeric Smiles
C(=O)(N(CCO)C)C1NCCCC1.Cl
Calculated Properties
JChem
Acid pKa
15.574768
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.7124693
LogD (pH = 7.4)
-2.2015042
Log P
-0.70226526
Molar Refractivity
50.5732
Polarizability
19.94658
Polar Surface Area
52.57
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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