Molecule

ID:131204

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O₅
Molecular Mass
230.21786
Exact Mass
230.09027156
Charge
0
InChI
InChI=1S/C9H14N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h5-6,8,12-13H,1-4H2,(H,10,14,15)
InChIKey
XMJRLEURHMTTRX-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(CC1O)N1CCC(=O)NC1=O
Isomeric Smiles
C1CN(C(=O)NC1=O)C1CC(C(O1)CO)O
Calculated Properties
JChem
Acid pKa
11.635246
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.8725212
LogD (pH = 7.4)
-1.8725458
Log P
-1.8725208
Molar Refractivity
50.8311
Polarizability
20.445927
Polar Surface Area
99.1
Rotatable Bonds
2
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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