Molecule

ID:19243

General Information
Structure
Molecular Formula
C₁₃H₁₄N₂O₅
Molecular Mass
278.26066
Exact Mass
278.09027156
Charge
0
InChI
InChI=1S/C13H14N2O5/c1-13(8-3-5-9(20-2)6-4-8)11(18)15(7-10(16)17)12(19)14-13/h3-6H,7H2,1-2H3,(H,14,19)(H,16,17)
InChIKey
OLJAZSXXNBOOGM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C1(C)NC(=O)N(C1=O)CC(=O)O
Isomeric Smiles
N1(C(=O)NC(C1=O)(c1ccc(cc1)OC)C)CC(=O)O
Calculated Properties
Provided by Enamine
CLogP
1.09
H Donor
2
Polar Surface Area
95.94
Rotatable Bonds
4
JChem
Log P
0.46
LogD (pH = 7.4)
-2.95
LogD (pH = 5.5)
-1.65
Rotatable Bonds
4
H Donor
2
H Acceptors
5
Polar Surface Area
95.94
Molar Refractivity
67
Polarizability
26.67
Acid pKa
3.37
Lipinski's Rule of Five
true
LOG S
-2.28
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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