Molecule

ID:130740

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅NO₃
Molecular Mass
281.3059
Exact Mass
281.10519335
Charge
0
InChI
InChI=1S/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21)
InChIKey
RJMIEHBSYVWVIN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccc(cc1)N1Cc2c(C1=O)cccc2)C
Isomeric Smiles
CC(c1ccc(cc1)N1Cc2ccccc2C1=O)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-0.43
LogD (pH = 5.5)
1.10
Log P
2.86
Rotatable Bonds
3
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
3.74
Polar Surface Area
57.61
Polarizability
30.07
Molar Refractivity
79.14
LOG S
-3.96
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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