Molecule

ID:44170

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₄
Molecular Mass
263.28908
Exact Mass
263.11575803
Charge
0
InChI
InChI=1S/C14H17NO4/c1-14(2,3)19-13(17)15-10-4-5-12-9(6-10)7-11(8-16)18-12/h4-7,16H,8H2,1-3H3,(H,15,17)
InChIKey
RHNYRFCBBWKEPV-UHFFFAOYSA-N
Canonic Smiles
OCc1oc2c(c1)cc(cc2)NC(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(Nc1cc2cc(oc2cc1)CO)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.841937
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.1959817
LogD (pH = 7.4)
2.1959803
Log P
2.1959817
Molar Refractivity
71.8847
Polarizability
28.256433
Polar Surface Area
71.7
Rotatable Bonds
4
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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