Molecule

ID:30681

General Information
Structure
MolImage
Molecular Formula
C₅H₇N₃O₂
Molecular Mass
141.12798
Exact Mass
141.05382648
Charge
0
InChI
InChI=1S/C5H7N3O2/c9-5(10)1-2-8-4-6-3-7-8/h3-4H,1-2H2,(H,9,10)
InChIKey
KIJGYTNIFKJHJQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1cncn1
Isomeric Smiles
n1cnn(c1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.5728874
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.5769868
LogD (pH = 7.4)
-3.95011
Log P
-0.80429447
Molar Refractivity
44.9195
Polarizability
12.43333
Polar Surface Area
68.01
Rotatable Bonds
3
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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