Molecule

ID:28237

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c1-7-2-3-9(12(15)16)6-10(7)13-11(14)8-4-5-8/h2-3,6,8H,4-5H2,1H3,(H,13,14)(H,15,16)
InChIKey
STZOVMPEFUHQCM-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CC1)Nc1cc(ccc1C)C(=O)O
Isomeric Smiles
C(=O)(Nc1cc(C(=O)O)ccc1C)C1CC1
Calculated Properties
JChem
Acid pKa
4.128529
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.775212
LogD (pH = 7.4)
-0.91903216
Log P
2.1617568
Molar Refractivity
60.6176
Polarizability
22.278233
Polar Surface Area
66.4
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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