Molecule

ID:2631

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₄
Molecular Mass
252.26644
Exact Mass
252.111007
Charge
0
InChI
InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)12-2-8(12)7(5-15)9(16)3-12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8-,9-,12-/m0/s1
InChIKey
XRMLXZVSFIBRRJ-PEFMBERDSA-N
Canonic Smiles
OC[C@@H]1[C@@H](O)C[C@@]2([C@H]1C2)n1cc(C)c(=O)[nH]c1=O
Isomeric Smiles
Cc1cn(c(=O)[nH]c1=O)[C@@]12C[C@H](O)[C@@H](CO)[C@@H]1C2
Calculated Properties
JChem
LogD (pH = 7.4)
-1.56
LogD (pH = 5.5)
-1.56
Log P
-1.56
Rotatable Bonds
2
H Donor
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
10.30
Polar Surface Area
89.87
Polarizability
25.44
Molar Refractivity
62.19
LOG S
-1.46
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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