Molecule

ID:13083

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₄O₄
Molecular Mass
214.1787
Exact Mass
214.07020482
Charge
0
InChI
InChI=1S/C7H10N4O4/c1-2(5(12)13)11-4-3(9-7(11)15)8-6(14)10-4/h2-4H,1H3,(H,9,15)(H,12,13)(H2,8,10,14)
InChIKey
RTILMVAHPIJRJE-UHFFFAOYSA-N
Canonic Smiles
O=C1NC2C(N1)N(C(=O)N2)C(C(=O)O)C
Isomeric Smiles
C12C(N(C(=O)N1)C(C)C(=O)O)NC(=O)N2
Calculated Properties
JChem
Acid pKa
3.4971454
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-3.4197776
LogD (pH = 7.4)
-4.801607
Log P
-1.4253585
Molar Refractivity
44.9154
Polarizability
17.725332
Polar Surface Area
110.77
Rotatable Bonds
2
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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