Molecule
ID:50789
General Information
Molecular Formula
C₉H₉NO
Molecular Mass
147.17386
Exact Mass
147.06841391
Charge
0
InChI
InChI=1S/C9H9NO/c10-8-3-1-2-7-6(8)4-5-9(7)11/h1-3H,4-5,10H2
InChIKey
HCPYYLKYVRPDKI-UHFFFAOYSA-N
Canonic Smiles
O=C1CCc2c1cccc2N
Isomeric Smiles
c12c(C(=O)CC1)cccc2N
Calculated Properties
JChem
Acid pKa
16.373217
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0069997
LogD (pH = 7.4)
1.0076221
Log P
1.00763
Molar Refractivity
44.4261
Polarizability
16.311588
Polar Surface Area
43.09
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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