Molecule

ID:131251

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁N₃O₄
Molecular Mass
189.16924
Exact Mass
189.07495585
Charge
0
InChI
InChI=1S/C6H11N3O4/c7-6(8)9-3(5(12)13)1-2-4(10)11/h3H,1-2H2,(H,10,11)(H,12,13)(H4,7,8,9)
InChIKey
RHVVRMJOHATSPD-UHFFFAOYSA-N
Canonic Smiles
NC(=N)NC(C(=O)O)CCC(=O)O
Isomeric Smiles
C(CC(=O)O)C(C(=O)O)NC(=N)N
Calculated Properties
JChem
Acid pKa
3.0764315
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-4.193111
LogD (pH = 7.4)
-5.9177732
Log P
-3.1315424
Molar Refractivity
52.0023
Polarizability
16.086517
Polar Surface Area
136.5
Rotatable Bonds
5
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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