Molecule

ID:35883

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₂
Molecular Mass
179.21572
Exact Mass
179.09462866
Charge
0
InChI
InChI=1S/C10H13NO2/c1-7-2-4-8(5-3-7)9(11)6-10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)
InChIKey
XPDAKEOBPKFUAH-UHFFFAOYSA-N
Canonic Smiles
NC(c1ccc(cc1)C)CC(=O)O
Isomeric Smiles
C(C(=O)O)C(c1ccc(cc1)C)N
Calculated Properties
JChem
Acid pKa
4.1449685
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.8906366
LogD (pH = 7.4)
-0.87660664
Log P
-0.87612003
Molar Refractivity
50.0268
Polarizability
19.648342
Polar Surface Area
63.32
Rotatable Bonds
3
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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