Molecule

ID:86389

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₃
Molecular Mass
250.29362
Exact Mass
250.13174245
Charge
0
InChI
InChI=1S/C13H18N2O3/c1-5-18-13(16)10(3)14-15-11-8-9(2)6-7-12(11)17-4/h6-8,15H,5H2,1-4H3
InChIKey
FCPXRKPPKXOWGH-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)/C(=N/Nc1cc(C)ccc1OC)/C
Isomeric Smiles
N(=C(\C(=O)OCC)/C)/Nc1cc(ccc1OC)C
Calculated Properties
JChem
Acid pKa
10.567538
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.2725163
LogD (pH = 7.4)
3.2722325
Log P
3.272524
Molar Refractivity
70.7495
Polarizability
26.454254
Polar Surface Area
59.92
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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