Molecule

ID:21837

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c1-2-9(12)10-7-3-5-8(11)6-4-7/h3-6,11H,2H2,1H3,(H,10,12)
InChIKey
SSMYTAQHMUHRSK-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)Nc1ccc(cc1)O
Isomeric Smiles
C(=O)(Nc1ccc(cc1)O)CC
Calculated Properties
JChem
Acid pKa
9.461802
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.6078795
LogD (pH = 7.4)
1.6041981
Log P
1.6079267
Molar Refractivity
47.5288
Polarizability
17.653625
Polar Surface Area
49.33
Rotatable Bonds
2
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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