Molecule

ID:30582

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₃
Molecular Mass
245.2738
Exact Mass
245.10519335
Charge
0
InChI
InChI=1S/C14H15NO3/c1-9(2)14(18)11-7-15(8-13(16)17)12-6-4-3-5-10(11)12/h3-7,9H,8H2,1-2H3,(H,16,17)
InChIKey
LRYCYXQTQVFFNH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1cc(c2c1cccc2)C(=O)C(C)C
Isomeric Smiles
c1(cn(c2c1cccc2)CC(=O)O)C(=O)C(C)C
Calculated Properties
JChem
Acid pKa
4.247846
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3013244
LogD (pH = 7.4)
-0.4255011
Log P
2.5748367
Molar Refractivity
67.73
Polarizability
27.145256
Polar Surface Area
59.3
Rotatable Bonds
4
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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