Molecule

ID:117481

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₄
Molecular Mass
198.176
Exact Mass
198.06405681
Charge
0
InChI
InChI=1S/C8H10N2O4/c1-4-5(2-3-6(11)12)7(13)10-8(14)9-4/h2-3H2,1H3,(H,11,12)(H2,9,10,13,14)
InChIKey
MXMIHOZDATZMMH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(C)[nH]c(=O)[nH]c1=O
Isomeric Smiles
c1(c(=O)[nH]c(=O)[nH]c1C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.0983973
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.1040514
LogD (pH = 7.4)
-3.7892702
Log P
-0.68877226
Molar Refractivity
47.0129
Polarizability
17.613846
Polar Surface Area
95.5
Rotatable Bonds
3
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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