Molecule

ID:80936

General Information
Structure
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c1-2-8(10-12)7-5-3-4-6-9(7)11/h3-6,11-12H,2H2,1H3
InChIKey
JJMSLHJQXBZCAI-UHFFFAOYSA-N
Canonic Smiles
CC/C(=N\O)/c1ccccc1O
Isomeric Smiles
N(=C(\c1c(cccc1)O)/CC)/O
Calculated Properties
JChem
Acid pKa
7.764339
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9348763
LogD (pH = 7.4)
1.7818731
Log P
1.9373436
Molar Refractivity
46.8903
Polarizability
17.862442
Polar Surface Area
52.82
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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