Molecule

ID:48908

General Information
Structure
Molecular Formula
C₉H₁₉ClN₂O₂
Molecular Mass
222.71236
Exact Mass
222.11350554
Charge
0
InChI
InChI=1S/C9H18N2O2.ClH/c1-2-11(6-7-12)9(13)8-4-3-5-10-8;/h8,10,12H,2-7H2,1H3;1H
InChIKey
GIBHMTGGPKFOTB-UHFFFAOYSA-N
Canonic Smiles
OCCN(C(=O)C1CCCN1)CC.Cl
Isomeric Smiles
C(=O)(N(CCO)CC)C1NCCC1.Cl
Calculated Properties
JChem
Acid pKa
15.574196
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.996994
LogD (pH = 7.4)
-3.148273
Log P
-0.79002595
Molar Refractivity
50.7208
Polarizability
19.94658
Polar Surface Area
52.57
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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