Molecule

ID:58212

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₃
Molecular Mass
182.1766
Exact Mass
182.06914219
Charge
0
InChI
InChI=1S/C8H10N2O3/c1-13-8(12)2-3-10-5-7(6-11)4-9-10/h4-6H,2-3H2,1H3
InChIKey
VXSYKQAXEHHTDO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CCn1cc(cn1)C=O
Isomeric Smiles
n1n(cc(c1)C=O)CCC(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.025522146
LogD (pH = 7.4)
-0.025501939
Log P
-0.025501681
Molar Refractivity
57.0985
Polarizability
17.255085
Polar Surface Area
61.19
Rotatable Bonds
5
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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