Molecule

ID:73536

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇NO₆
Molecular Mass
307.29858
Exact Mass
307.10558727
Charge
0
InChI
InChI=1S/C15H17NO6/c1-15(2,3)22-14(21)16-10-6-4-9(5-7-10)11(17)8-12(18)13(19)20/h4-7H,8H2,1-3H3,(H,16,21)(H,19,20)
InChIKey
PTVWXTPWJDPCMJ-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1ccc(cc1)C(=O)CC(=O)C(=O)O
Isomeric Smiles
O=C(c1ccc(cc1)NC(=O)OC(C)(C)C)CC(=O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.6632318
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.13396195
LogD (pH = 7.4)
-0.88003916
Log P
2.6233027
Molar Refractivity
78.4431
Polarizability
29.543686
Polar Surface Area
109.77
Rotatable Bonds
7
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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