Molecule

ID:31443

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇NO₃
Molecular Mass
271.31108
Exact Mass
271.12084341
Charge
0
InChI
InChI=1S/C16H17NO3/c1-10-6-15-16(20-5-4-19-15)8-14(10)17-11(2)7-13(9-18)12(17)3/h6-9H,4-5H2,1-3H3
InChIKey
OFZXVFPDWWIKGE-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(n(c1C)c1cc2OCCOc2cc1C)C
Isomeric Smiles
n1(c2cc3c(cc2C)OCCO3)c(cc(c1C)C=O)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0503
LogD (pH = 7.4)
2.0503
Log P
2.0503
Molar Refractivity
88.6924
Polarizability
29.80055
Polar Surface Area
40.46
Rotatable Bonds
1
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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