Molecule

ID:57268

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂O₃
Molecular Mass
170.1659
Exact Mass
170.06914219
Charge
0
InChI
InChI=1S/C7H10N2O3/c1-4(10)6(5(2)11)3-9-7(8)12/h3H,1-2H3,(H3,8,9,12)
InChIKey
KKBGVMUBPMZQRO-UHFFFAOYSA-N
Canonic Smiles
NC(=O)NC=C(C(=O)C)C(=O)C
Isomeric Smiles
C(=CNC(=O)N)(C(=O)C)C(=O)C
Calculated Properties
JChem
Acid pKa
13.684685
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.96285087
LogD (pH = 7.4)
-0.9628511
Log P
-0.96285087
Molar Refractivity
42.2236
Polarizability
15.97022
Polar Surface Area
89.26
Rotatable Bonds
3
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
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References
Bioactivity
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