Molecule

ID:91158

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c1-10(2)8-3-4-9(12)7(5-8)6-11/h3-6,12H,1-2H3
InChIKey
FXHYHSHSEXIDFE-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(ccc1O)N(C)C
Isomeric Smiles
O=Cc1c(ccc(c1)N(C)C)O
Calculated Properties
JChem
Acid pKa
9.191862
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.025953
LogD (pH = 7.4)
2.130344
Log P
2.1402266
Molar Refractivity
49.0515
Polarizability
17.6507
Polar Surface Area
40.54
Rotatable Bonds
2
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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