Molecule

ID:3759

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₃
Molecular Mass
184.19248
Exact Mass
184.08479225
Charge
0
InChI
InChI=1S/C8H12N2O3/c1-5-6(3-2-4-11)9-8(13)10-7(5)12/h11H,2-4H2,1H3,(H2,9,10,12,13)
InChIKey
OIEJBPVNLZZLGQ-UHFFFAOYSA-N
Canonic Smiles
OCCCc1[nH]c(=O)[nH]c(=O)c1C
Isomeric Smiles
Cc1c(CCCO)[nH]c(=O)[nH]c1=O
Calculated Properties
JChem
LogD (pH = 7.4)
-0.73
LogD (pH = 5.5)
-0.73
Log P
-0.73
Rotatable Bonds
3
H Donor
3
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
9.33
Polar Surface Area
78.43
Polarizability
18.37
Molar Refractivity
47.20
LOG S
-1.10
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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