Molecule

ID:58636

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₂
Molecular Mass
230.26246
Exact Mass
230.1055277
Charge
0
InChI
InChI=1S/C13H14N2O2/c1-2-7-14-13(17)10-8-12(16)15-11-6-4-3-5-9(10)11/h3-6,8H,2,7H2,1H3,(H,14,17)(H,15,16)
InChIKey
PDPXUUKJZYSXPS-UHFFFAOYSA-N
Canonic Smiles
CCCNC(=O)c1cc(O)nc2c1cccc2
Isomeric Smiles
c1ccc2c(c1)c(cc(n2)O)C(=O)NCCC
Calculated Properties
JChem
Acid pKa
10.80641
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3754346
LogD (pH = 7.4)
2.375271
Log P
2.3754394
Molar Refractivity
65.5214
Polarizability
25.91074
Polar Surface Area
62.22
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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