Molecule

ID:123216

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₃
Molecular Mass
246.26186
Exact Mass
246.10044232
Charge
0
InChI
InChI=1S/C13H14N2O3/c1-3-18-13(16)9-7-15-12-8(11(9)14)5-4-6-10(12)17-2/h4-7H,3H2,1-2H3,(H2,14,15)
InChIKey
SPRGAHPOKSLQPQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc2c(c1N)cccc2OC
Isomeric Smiles
c1(c(c2c(nc1)c(OC)ccc2)N)C(=O)OCC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.0412412
LogD (pH = 7.4)
2.1529377
Log P
2.1545882
Molar Refractivity
67.9168
Polarizability
26.861452
Polar Surface Area
74.44
Rotatable Bonds
4
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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