Molecule

ID:30944

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉NO₂
Molecular Mass
209.28476
Exact Mass
209.14157885
Charge
0
InChI
InChI=1S/C12H19NO2/c13-12-4-8-1-9(5-12)3-11(2-8,7-12)6-10(14)15/h8-9H,1-7,13H2,(H,14,15)
InChIKey
YNPWECOFXFMAHU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC12CC3CC(C1)CC(C2)(C3)N
Isomeric Smiles
C12(CC3(CC(C2)CC(C3)C1)N)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.461922
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.4035906
LogD (pH = 7.4)
-1.3728371
Log P
-1.3731331
Molar Refractivity
56.2771
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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