Molecule

ID:30099

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₃
Molecular Mass
245.2738
Exact Mass
245.10519335
Charge
0
InChI
InChI=1S/C14H15NO3/c1-8-4-3-5-11-13(8)15-9(2)10(14(11)18)6-7-12(16)17/h3-5H,6-7H2,1-2H3,(H,15,18)(H,16,17)
InChIKey
RVSSXMXBVBIJDH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(C)nc2c(c1O)cccc2C
Isomeric Smiles
n1c2c(c(c(c1C)CCC(=O)O)O)cccc2C
Calculated Properties
JChem
Acid pKa
4.3608694
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.364492
LogD (pH = 7.4)
-0.38013053
Log P
2.3444524
Molar Refractivity
67.5015
Polarizability
27.102667
Polar Surface Area
70.42
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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