Molecule

ID:66336

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₉NO₃
Molecular Mass
261.31626
Exact Mass
261.13649347
Charge
0
InChI
InChI=1S/C15H19NO3/c1-10-12(9-17)11-7-5-6-8-13(11)16(10)14(18)19-15(2,3)4/h5-8,17H,9H2,1-4H3
InChIKey
KAEXNZCDBTXDKC-UHFFFAOYSA-N
Canonic Smiles
OCc1c(C)n(c2c1cccc2)C(=O)OC(C)(C)C
Isomeric Smiles
n1(c(c(c2ccccc12)CO)C)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
14.955163
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4972792
LogD (pH = 7.4)
2.4972792
Log P
2.4972792
Molar Refractivity
73.8096
Polarizability
29.705711
Polar Surface Area
51.46
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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