Molecule

ID:27592

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉NO₄
Molecular Mass
289.32636
Exact Mass
289.13140809
Charge
0
InChI
InChI=1S/C16H19NO4/c1-10(18)11-5-4-6-12(9-11)17-15(19)13-7-2-3-8-14(13)16(20)21/h4-6,9,13-14H,2-3,7-8H2,1H3,(H,17,19)(H,20,21)
InChIKey
MLPFDTLCMOBABK-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCCCC1C(=O)O)Nc1cccc(c1)C(=O)C
Isomeric Smiles
C(=O)(C1C(C(=O)O)CCCC1)Nc1cc(C(=O)C)ccc1
Calculated Properties
JChem
Acid pKa
3.9176834
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.5161949
LogD (pH = 7.4)
-1.0995154
Log P
2.1048505
Molar Refractivity
78.7659
Polarizability
29.804272
Polar Surface Area
83.47
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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