Molecule

ID:16637

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇NO₄
Molecular Mass
275.29978
Exact Mass
275.11575803
Charge
0
InChI
InChI=1S/C15H17NO4/c1-15(2)7-10(5-11(17)8-15)16-9-3-4-13(18)12(6-9)14(19)20/h3-6,16,18H,7-8H2,1-2H3,(H,19,20)
InChIKey
TURHQPZCTBDNOI-UHFFFAOYSA-N
Canonic Smiles
O=C1C=C(Nc2ccc(c(c2)C(=O)O)O)CC(C1)(C)C
Isomeric Smiles
c1(NC2=CC(=O)CC(C2)(C)C)cc(c(cc1)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.445306
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.63680637
LogD (pH = 7.4)
-0.7073888
Log P
2.684649
Molar Refractivity
77.6383
Polarizability
28.25752
Polar Surface Area
86.63
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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