Molecule

ID:12866

General Information
Structure
Molecular Formula
C₇H₁₀N₄O₄
Molecular Mass
214.1787
Exact Mass
214.07020482
Charge
0
InChI
InChI=1S/C7H10N4O4/c12-3(13)1-2-11-5-4(9-7(11)15)8-6(14)10-5/h4-5H,1-2H2,(H,9,15)(H,12,13)(H2,8,10,14)
InChIKey
VKJHKVYLLWVYJU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCN1C(=O)NC2C1NC(=O)N2
Isomeric Smiles
C12C(N(C(=O)N1)CCC(=O)O)NC(=O)N2
Calculated Properties
JChem
Acid pKa
3.9549782
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-3.309862
LogD (pH = 7.4)
-4.941444
Log P
-1.75711
Molar Refractivity
45.1209
Polarizability
17.725332
Polar Surface Area
110.77
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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