Molecule

ID:70477

General Information
Structure
Molecular Formula
C₁₀H₁₃NO₂
Molecular Mass
179.21572
Exact Mass
179.09462866
Charge
0
InChI
InChI=1S/C10H13NO2/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)
InChIKey
OFVBLKINTLPEGH-UHFFFAOYSA-N
Canonic Smiles
NC(Cc1ccccc1)CC(=O)O
Isomeric Smiles
C(=O)(CC(Cc1ccccc1)N)O
Calculated Properties
JChem
Acid pKa
4.1492352
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.1156572
LogD (pH = 7.4)
-1.1009502
Log P
-1.1007895
Molar Refractivity
49.7406
Polarizability
19.72792
Polar Surface Area
63.32
Rotatable Bonds
4
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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