Molecule

ID:6351

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12)
InChIKey
YDIYEOMDOWUDTJ-UHFFFAOYSA-N
Canonic Smiles
CN(c1ccc(cc1)C(=O)O)C
Isomeric Smiles
CN(C)c1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
4.7611666
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8866028
LogD (pH = 7.4)
-0.8847573
Log P
1.6004946
Molar Refractivity
47.7428
Polarizability
17.477201
Polar Surface Area
40.54
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.51
LOG S
-1.29
Solubility (Water)
8.46e+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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