Molecule

ID:28637

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃NO₄
Molecular Mass
283.27872
Exact Mass
283.0844579
Charge
0
InChI
InChI=1S/C16H13NO4/c18-14-12-8-4-5-9(6-8)13(12)15(19)17(14)11-3-1-2-10(7-11)16(20)21/h1-5,7-9,12-13H,6H2,(H,20,21)
InChIKey
UOROWQIYVUQGLN-UHFFFAOYSA-N
Canonic Smiles
O=C1N(c2cccc(c2)C(=O)O)C(=O)C2C1C1C=CC2C1
Isomeric Smiles
N1(C(=O)C2C(C1=O)C1C=CC2C1)c1cc(C(=O)O)ccc1
Calculated Properties
Provided by Enamine
CLogP
1.25
H Donor
1
Polar Surface Area
74.68
Rotatable Bonds
2
JChem
Log P
1.36
LogD (pH = 7.4)
-1.86
LogD (pH = 5.5)
-0.25
Rotatable Bonds
2
H Donor
1
H Acceptors
4
Polar Surface Area
74.68
Molar Refractivity
74
Polarizability
27.97
Acid pKa
3.89
Lipinski's Rule of Five
true
LOG S
-2.40
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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