Molecule

ID:11402

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₃
Molecular Mass
182.1766
Exact Mass
182.06914219
Charge
0
InChI
InChI=1S/C8H10N2O3/c1-5-6(4-11)7(12)10(3)8(13)9(5)2/h4H,1-3H3
InChIKey
VNXFLIBHSUIVBO-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(C)n(C)c(=O)n(c1=O)C
Isomeric Smiles
n1(c(=O)n(c(c(c1=O)C=O)C)C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.7772393
LogD (pH = 7.4)
-0.7772393
Log P
-0.7772393
Molar Refractivity
46.7307
Polarizability
17.085938
Polar Surface Area
57.69
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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