Molecule

ID:17510

General Information
Structure
Molecular Formula
C₁₄H₁₅NO₄
Molecular Mass
261.2732
Exact Mass
261.10010797
Charge
0
InChI
InChI=1S/C14H15NO4/c1-9-12(10(2)19-15-9)8-18-13-5-4-11(7-16)6-14(13)17-3/h4-7H,8H2,1-3H3
InChIKey
KRSBKCIZARFCOA-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(c1)OC)OCc1c(C)noc1C
Isomeric Smiles
c1(c(cc(cc1)C=O)OC)OCc1c(noc1C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.7903206
LogD (pH = 7.4)
1.7903552
Log P
1.7903557
Molar Refractivity
71.3642
Polarizability
26.39417
Polar Surface Area
61.56
Rotatable Bonds
5
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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