Molecule

ID:113730

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₄
Molecular Mass
198.176
Exact Mass
198.06405681
Charge
0
InChI
InChI=1S/C8H10N2O4/c1-2-14-7(12)4-5-3-6(11)10-8(13)9-5/h3H,2,4H2,1H3,(H2,9,10,11,13)
InChIKey
QABDIFWQPJTNCX-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Cc1cc(=O)[nH]c(=O)[nH]1
Isomeric Smiles
[nH]1c(=O)[nH]c(cc1=O)CC(=O)OCC
Calculated Properties
JChem
Acid pKa
9.661237
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.7923578
LogD (pH = 7.4)
-0.7946744
Log P
-0.7923282
Molar Refractivity
47.3415
Polarizability
17.845062
Polar Surface Area
84.5
Rotatable Bonds
4
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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