Molecule

ID:33880

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO
Molecular Mass
147.17386
Exact Mass
147.06841391
Charge
0
InChI
InChI=1S/C9H9NO/c11-6-7-1-2-9-8(5-7)3-4-10-9/h1-5,10-11H,6H2
InChIKey
ZSHFWQNPJMUBQU-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc2c(c1)cc[nH]2
Isomeric Smiles
c12c([nH]cc1)ccc(c2)CO
Calculated Properties
JChem
Acid pKa
14.910886
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.304658
LogD (pH = 7.4)
1.304658
Log P
1.304658
Molar Refractivity
43.9604
Polarizability
18.033552
Polar Surface Area
36.02
Rotatable Bonds
1
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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