Molecule

ID:60604

General Information
Structure
Molecular Formula
C₁₄H₁₅NO₃
Molecular Mass
245.2738
Exact Mass
245.10519335
Charge
0
InChI
InChI=1S/C14H15NO3/c1-14(2,3)18-13(17)15-7-6-11-5-4-10(9-16)8-12(11)15/h4-9H,1-3H3
InChIKey
ZJOBUJIAVBTRMD-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc2c(c1)n(cc2)C(=O)OC(C)(C)C
Isomeric Smiles
c1c(cc2c(c1)ccn2C(=O)OC(C)(C)C)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.77757
LogD (pH = 7.4)
2.77757
Log P
2.77757
Molar Refractivity
68.428
Polarizability
27.381731
Polar Surface Area
48.3
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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