Molecule

ID:15228

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂O₃
Molecular Mass
258.27256
Exact Mass
258.10044232
Charge
0
InChI
InChI=1S/C14H14N2O3/c1-8(17)16-7-12-10(6-13(16)14(18)19)9-4-2-3-5-11(9)15-12/h2-5,13,15H,6-7H2,1H3,(H,18,19)
InChIKey
RSOYXYPGWILLRY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1Cc2c(CN1C(=O)C)[nH]c1c2cccc1
Isomeric Smiles
c12c([nH]c3c1cccc3)CN(C(C2)C(=O)O)C(=O)C
Calculated Properties
JChem
Acid pKa
4.0093827
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.6103492
LogD (pH = 7.4)
-2.2635365
Log P
0.89012814
Molar Refractivity
68.9754
Polarizability
27.563147
Polar Surface Area
73.4
Rotatable Bonds
1
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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