Molecule

ID:68856

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO
Molecular Mass
147.17386
Exact Mass
147.06841391
Charge
0
InChI
InChI=1S/C9H9NO/c1-6-3-8(11)4-7(2)9(6)5-10/h3-4,11H,1-2H3
InChIKey
KZEJTKHRBQWACL-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(C)cc(cc1C)O
Isomeric Smiles
C(#N)c1c(cc(cc1C)O)C
Calculated Properties
JChem
Acid pKa
8.058007
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.551427
LogD (pH = 7.4)
2.466917
Log P
2.5526195
Molar Refractivity
43.8429
Polarizability
16.290384
Polar Surface Area
44.02
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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