Molecule

ID:50676

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO
Molecular Mass
147.17386
Exact Mass
147.06841391
Charge
0
InChI
InChI=1S/C9H9NO/c10-7-3-1-6-2-4-9(11)8(6)5-7/h1,3,5H,2,4,10H2
InChIKey
UOJCPAAEKXNPQT-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)C(=O)CC2
Isomeric Smiles
c12C(=O)CCc1ccc(c2)N
Calculated Properties
JChem
Acid pKa
16.650606
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0050054
LogD (pH = 7.4)
1.0075969
Log P
1.00763
Molar Refractivity
44.4261
Polarizability
16.311419
Polar Surface Area
43.09
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
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Molecule Details
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References
Bioactivity
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