Molecule

ID:37678

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₃
Molecular Mass
179.17266
Exact Mass
179.05824315
Charge
0
InChI
InChI=1S/C9H9NO3/c1-10(8(11)9(12)13)7-5-3-2-4-6-7/h2-6H,1H3,(H,12,13)
InChIKey
RMOUHWPZZGSLOT-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)C(=O)O)c1ccccc1
Isomeric Smiles
C(=O)(N(c1ccccc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8465123
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5750821
LogD (pH = 7.4)
-2.4565213
Log P
1.0346164
Molar Refractivity
45.8318
Polarizability
17.600458
Polar Surface Area
57.61
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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