Molecule

ID:55448

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₀ClNO₂
Molecular Mass
245.7457
Exact Mass
245.11825657
Charge
0
InChI
InChI=1S/C12H19NO2.ClH/c13-7-11-2-8-1-9(3-11)5-12(4-8,6-11)10(14)15;/h8-9H,1-7,13H2,(H,14,15);1H
InChIKey
JUMBJSLQQRRJAF-UHFFFAOYSA-N
Canonic Smiles
NCC12CC3CC(C1)CC(C2)(C3)C(=O)O.Cl
Isomeric Smiles
C1C2(CC3CC1CC(C2)(C3)CN)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
4.3719125
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.99593866
LogD (pH = 7.4)
-0.9718031
Log P
-0.9715405
Molar Refractivity
56.2956
Polarizability
22.688913
Polar Surface Area
63.32
Rotatable Bonds
2
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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