Molecule

ID:128668

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c11-8-3-6-1-2-10-5-7(6)4-9(8)12/h3-4,10-12H,1-2,5H2
InChIKey
MBFUSGLXKQWVDW-UHFFFAOYSA-N
Canonic Smiles
Oc1cc2CNCCc2cc1O
Isomeric Smiles
C1CNCc2cc(c(cc12)O)O
Calculated Properties
JChem
Acid pKa
9.584738
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-2.0046637
LogD (pH = 7.4)
-0.45311308
Log P
0.5779749
Molar Refractivity
46.5774
Polarizability
17.77688
Polar Surface Area
52.49
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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