Molecule

ID:6370

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H2,10,11)
InChIKey
OLKQIWCQICCYQS-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CC(=O)N
Isomeric Smiles
O=C(N)Cc1ccc(OC)cc1
Calculated Properties
JChem
Acid pKa
16.038563
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.64638025
LogD (pH = 7.4)
0.64638025
Log P
0.64638025
Molar Refractivity
45.651
Polarizability
17.734455
Polar Surface Area
52.32
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.84
LOG S
-1.96
Solubility (Water)
1.82e+00 g/l
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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