Molecule

ID:28652

General Information
Structure
Molecular Formula
C₁₂H₁₅NO₂
Molecular Mass
205.253
Exact Mass
205.11027873
Charge
0
InChI
InChI=1S/C12H15NO2/c13-10-6-2-1-5-9(10)12(11(14)15)7-3-4-8-12/h1-2,5-6H,3-4,7-8,13H2,(H,14,15)
InChIKey
OWHVGUAMYMHUSD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(CCCC1)c1ccccc1N
Isomeric Smiles
C1(c2c(N)cccc2)(C(=O)O)CCCC1
Calculated Properties
JChem
Acid pKa
4.8207145
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3371979
LogD (pH = 7.4)
-0.40965554
Log P
1.9636103
Molar Refractivity
58.5413
Polarizability
22.296144
Polar Surface Area
63.32
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
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Molecule Details
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References
Bioactivity
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