Molecule

ID:91157

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c1-10(2)8-4-3-7(6-11)9(12)5-8/h3-6,12H,1-2H3
InChIKey
KURCTZNCAHYQOV-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1O)N(C)C
Isomeric Smiles
O=Cc1c(cc(cc1)N(C)C)O
Calculated Properties
JChem
Acid pKa
8.565621
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1393054
LogD (pH = 7.4)
2.1117313
Log P
2.1402266
Molar Refractivity
49.0515
Polarizability
17.65101
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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