Molecule

ID:17512

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₄
Molecular Mass
212.20258
Exact Mass
212.07970687
Charge
0
InChI
InChI=1S/C9H12N2O4/c1-9(5-2-3-5)7(14)11(4-6(12)13)8(15)10-9/h5H,2-4H2,1H3,(H,10,15)(H,12,13)
InChIKey
TVQQMCMNFNVIIE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN1C(=O)NC(C1=O)(C)C1CC1
Isomeric Smiles
C1(C2CC2)(C(=O)N(C(=O)N1)CC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.664998
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.1558795
LogD (pH = 7.4)
-3.64255
Log P
-0.32326165
Molar Refractivity
48.428
Polarizability
18.981676
Polar Surface Area
86.71
Rotatable Bonds
3
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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