Molecule

ID:85407

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c1-8-4-3-5-9(2)12(8)13-10(14)6-7-11(15)16/h3-7H,1-2H3,(H,13,14)(H,15,16)
InChIKey
BDIUUKLMBSBKIT-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1c(C)cccc1C)/C=C/C(=O)O
Isomeric Smiles
N(c1c(cccc1C)C)C(=O)/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
3.621781
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.54587877
LogD (pH = 7.4)
-0.91508746
Log P
2.4202304
Molar Refractivity
62.9667
Polarizability
22.70457
Polar Surface Area
66.4
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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