Molecule
ID:120560
General Information
Molecular Formula
C₁₆H₁₇NO₄
Molecular Mass
287.31048
Exact Mass
287.11575803
Charge
0
InChI
InChI=1S/C16H17NO4/c1-10-8-13(9-18)11(2)17(10)14-4-6-15(7-5-14)21-12(3)16(19)20/h4-9,12H,1-3H3,(H,19,20)
InChIKey
NNWLCURZXVIPEC-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(n(c1C)c1ccc(cc1)OC(C(=O)O)C)C
Isomeric Smiles
n1(c(cc(c1C)C=O)C)c1ccc(OC(C(=O)O)C)cc1
Calculated Properties
JChem
Acid pKa
3.5419822
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.984187
LogD (pH = 7.4)
-0.4269519
Log P
2.9354658
Molar Refractivity
89.7355
Polarizability
30.446445
Polar Surface Area
68.53
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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