Molecule

ID:39262

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇NO₄
Molecular Mass
287.31048
Exact Mass
287.11575803
Charge
0
InChI
InChI=1S/C16H17NO4/c1-16(2,3)21-15(20)17-13-9-11-7-5-4-6-10(11)8-12(13)14(18)19/h4-9H,1-3H3,(H,17,20)(H,18,19)
InChIKey
PPCLHPCNVVTJAE-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1cc2ccccc2cc1C(=O)O
Isomeric Smiles
c1ccc2c(c1)cc(c(c2)C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.1154103
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1749358
LogD (pH = 7.4)
0.07208753
Log P
3.5312667
Molar Refractivity
80.0566
Polarizability
31.249117
Polar Surface Area
75.63
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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