Molecule

ID:135081

General Information
Structure
MolImage
Molecular Formula
C₄H₁₁N₃O₃
Molecular Mass
150.14109484
Exact Mass
150.08339607
Charge
0
InChI
InChI=1S/C4H9N3O2.H2O/c1-7(4(5)6)2-3(8)9;/h2H2,1H3,(H3,5,6)(H,8,9);1H2/i1+1;
InChIKey
MEJYXFHCRXAUIL-YTBWXGASSA-N
Canonic Smiles
OC(=O)CN(C(=N)N)[13CH3].O
Isomeric Smiles
[13CH3]N(CC(=O)O)C(=N)N.O
Calculated Properties
JChem
Acid pKa
3.501029
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.8677905
LogD (pH = 7.4)
-2.8642461
Log P
-2.864224
Molar Refractivity
42.0127
Polarizability
11.747328
Polar Surface Area
90.41
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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