Molecule

ID:13082

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₄O₄
Molecular Mass
228.20528
Exact Mass
228.08585488
Charge
0
InChI
InChI=1S/C8H12N4O4/c13-4(14)2-1-3-12-6-5(10-8(12)16)9-7(15)11-6/h5-6H,1-3H2,(H,10,16)(H,13,14)(H2,9,11,15)
InChIKey
HSVUDFVAYXDLST-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCN1C(=O)NC2C1NC(=O)N2
Isomeric Smiles
C12C(N(C(=O)N1)CCCC(=O)O)NC(=O)N2
Calculated Properties
JChem
Acid pKa
4.0731516
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-2.907838
LogD (pH = 7.4)
-4.58408
Log P
-1.4684489
Molar Refractivity
49.8759
Polarizability
19.521334
Polar Surface Area
110.77
Rotatable Bonds
4
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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