Molecule

ID:12874

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃NO₃
Molecular Mass
267.27932
Exact Mass
267.08954328
Charge
0
InChI
InChI=1S/C16H13NO3/c1-9-6-10(2)15-11(7-9)12(16(18)19)8-13(17-15)14-4-3-5-20-14/h3-8H,1-2H3,(H,18,19)
InChIKey
NASQRPYCEFNUAQ-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c2c(c1)c(cc(n2)c1ccco1)C(=O)O
Isomeric Smiles
c1(cc(c2c(c1)c(cc(n2)c1ccco1)C(=O)O)C)C
Calculated Properties
JChem
Acid pKa
3.584173
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9978484
LogD (pH = 7.4)
0.56008905
Log P
3.9086485
Molar Refractivity
74.473
Polarizability
30.646336
Polar Surface Area
63.33
Rotatable Bonds
2
Lipinski's Rule of Five
true
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
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References
Bioactivity
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