Molecule

ID:14164

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇NO₃
Molecular Mass
259.30038
Exact Mass
259.12084341
Charge
0
InChI
InChI=1S/C15H17NO3/c1-2-19-15(18)14-11-6-3-5-9(11)10-7-4-8-12(17)13(10)16-14/h3-5,7-9,11,14,16-17H,2,6H2,1H3
InChIKey
VTFJMPZCUSAADD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1Nc2c(O)cccc2C2C1CC=C2
Isomeric Smiles
C12c3c(NC(C1CC=C2)C(=O)OCC)c(ccc3)O
Calculated Properties
JChem
Acid pKa
10.138887
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.0904605
LogD (pH = 7.4)
2.089683
Log P
2.0904703
Molar Refractivity
74.4265
Polarizability
27.714039
Polar Surface Area
58.56
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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