Molecule

ID:121908

General Information
Structure
Molecular Formula
C₁₅H₁₅NO₃
Molecular Mass
257.2845
Exact Mass
257.10519335
Charge
0
InChI
InChI=1S/C15H15NO3/c16-14-9-5-4-8-13(14)15(17)19-11-10-18-12-6-2-1-3-7-12/h1-9H,10-11,16H2
InChIKey
RLXXBBHXOBWALJ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1N)OCCOc1ccccc1
Isomeric Smiles
c1(C(=O)OCCOc2ccccc2)c(N)cccc1
Calculated Properties
JChem
Acid pKa
19.39481
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.441689
LogD (pH = 7.4)
3.4418445
Log P
3.4418464
Molar Refractivity
73.3359
Polarizability
28.000645
Polar Surface Area
61.55
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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