Molecule

ID:32549

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₅
Molecular Mass
282.29242
Exact Mass
282.12157169
Charge
0
InChI
InChI=1S/C13H18N2O5/c1-13(2,3)20-12(18)15-6-8-5-14-7-9(19-4)10(8)11(16)17/h5,7H,6H2,1-4H3,(H,15,18)(H,16,17)
InChIKey
MRYHXTSZIJEVMH-UHFFFAOYSA-N
Canonic Smiles
COc1cncc(c1C(=O)O)CNC(=O)OC(C)(C)C
Isomeric Smiles
c1(cncc(c1C(=O)O)CNC(=O)OC(C)(C)C)OC
Calculated Properties
JChem
Acid pKa
4.292617
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.37125304
LogD (pH = 7.4)
-2.1045558
Log P
0.87335086
Molar Refractivity
70.9669
Polarizability
27.336082
Polar Surface Area
97.75
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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