Molecule

ID:72049

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c1-10-6-7-4-2-3-5-8(7)9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
InChIKey
OEPGNWSDEDOQHX-UHFFFAOYSA-N
Canonic Smiles
CNCc1ccccc1C(=O)O
Isomeric Smiles
C(=O)(c1c(CNC)cccc1)O
Calculated Properties
JChem
Acid pKa
3.4271317
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.2852093
LogD (pH = 7.4)
-1.2841496
Log P
-1.2830285
Molar Refractivity
46.5622
Polarizability
17.855595
Polar Surface Area
49.33
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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