Molecule

ID:104817

General Information
Structure
MolImage
Molecular Formula
C₄H₉N₃O₂
Molecular Mass
131.13316
Exact Mass
131.06947654
Charge
0
InChI
InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)
InChIKey
KMXXSJLYVJEBHI-UHFFFAOYSA-N
Canonic Smiles
NC(=N)NCCC(=O)O
Isomeric Smiles
NC(=N)NCCC(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-2.89
LogD (pH = 5.5)
-2.90
Log P
-2.89
Rotatable Bonds
3
H Donor
4
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
12.62
Polar Surface Area
99.20
Polarizability
12.59
Molar Refractivity
41.42
LOG S
0.14
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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