Molecule

ID:77306

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c1-2-11(14)13-10(8-16-12(13)15)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3/t10-/m1/s1
InChIKey
TYZVFKRBBHHHSX-SNVBAGLBSA-N
Canonic Smiles
CCC(=O)N1C(=O)OC[C@@H]1c1ccccc1
Isomeric Smiles
N1(C(=O)CC)[C@@H](c2ccccc2)COC1=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1145382
LogD (pH = 7.4)
2.1145382
Log P
2.1145382
Molar Refractivity
57.4928
Polarizability
22.6353
Polar Surface Area
46.61
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
No Data Available
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Molecule Details
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References
Bioactivity
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