Molecule

ID:53324

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₃
Molecular Mass
234.25116
Exact Mass
234.10044232
Charge
0
InChI
InChI=1S/C12H14N2O3/c1-8(2)5-7-14-10-9(4-3-6-13-10)11(15)17-12(14)16/h3-4,6,8H,5,7H2,1-2H3
InChIKey
QDBOSPXDVWNBOF-UHFFFAOYSA-N
Canonic Smiles
CC(CCn1c(=O)oc(=O)c2c1nccc2)C
Isomeric Smiles
c1cnc2c(c1)c(=O)oc(=O)n2CCC(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.327873
LogD (pH = 7.4)
2.3278775
Log P
2.3278775
Molar Refractivity
61.521
Polarizability
23.569443
Polar Surface Area
59.5
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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