Molecule

ID:9419

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO
Molecular Mass
147.17386
Exact Mass
147.06841391
Charge
0
InChI
InChI=1S/C9H9NO/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6,11H,1-2H2
InChIKey
KDMJGLYRWRHKJS-UHFFFAOYSA-N
Canonic Smiles
N#CCCc1ccc(cc1)O
Isomeric Smiles
C(CC#N)c1ccc(O)cc1
Calculated Properties
JChem
Acid pKa
9.504821
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8099036
LogD (pH = 7.4)
1.8065678
Log P
1.8099463
Molar Refractivity
42.9268
Polarizability
16.294827
Polar Surface Area
44.02
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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