Molecule

ID:77624

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₂
Molecular Mass
179.21572
Exact Mass
179.09462866
Charge
0
InChI
InChI=1S/C10H13NO2/c1-6-4-7-5-8(12)2-3-9(7)11-10(6)13/h6H,2-5H2,1H3,(H,11,13)
InChIKey
GFLXDHHKWBVIOH-UHFFFAOYSA-N
Canonic Smiles
O=C1CCC2=C(C1)CC(C(=O)N2)C
Isomeric Smiles
N1C2=C(CC(C1=O)C)CC(=O)CC2
Calculated Properties
JChem
Acid pKa
13.11251
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.05977276
LogD (pH = 7.4)
0.059772026
Log P
0.05977277
Molar Refractivity
49.5918
Polarizability
18.744337
Polar Surface Area
46.17
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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