Molecule

ID:51270

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO
Molecular Mass
149.18974
Exact Mass
149.08406398
Charge
0
InChI
InChI=1S/C9H11NO/c1-6-5-9(11)10-8-4-2-3-7(6)8/h5H,2-4H2,1H3,(H,10,11)
InChIKey
HFLWTMZFPBSEFU-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(=O)[nH]c2c1CCC2
Isomeric Smiles
c12[nH]c(=O)cc(c1CCC2)C
Calculated Properties
JChem
Acid pKa
12.045973
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.76445353
LogD (pH = 7.4)
0.76444495
Log P
0.76445365
Molar Refractivity
45.1502
Polarizability
16.572922
Polar Surface Area
29.1
Rotatable Bonds
0
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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