Molecule

ID:13079

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₄O₄
Molecular Mass
200.15212
Exact Mass
200.05455476
Charge
0
InChI
InChI=1S/C6H8N4O4/c11-2(12)1-10-4-3(8-6(10)14)7-5(13)9-4/h3-4H,1H2,(H,8,14)(H,11,12)(H2,7,9,13)
InChIKey
TWHIGVSBJZXTDM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN1C(=O)NC2C1NC(=O)N2
Isomeric Smiles
C12C(N(C(=O)N1)CC(=O)O)NC(=O)N2
Calculated Properties
JChem
Acid pKa
3.4270792
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-4.0557804
LogD (pH = 7.4)
-5.390049
Log P
-1.9941227
Molar Refractivity
40.4215
Polarizability
15.937182
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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