Molecule

ID:17604

General Information
Structure
MolImage
Molecular Formula
C₄H₅N₃O₂
Molecular Mass
127.1014
Exact Mass
127.03817642
Charge
0
InChI
InChI=1S/C4H5N3O2/c8-4(9)1-7-3-5-2-6-7/h2-3H,1H2,(H,8,9)
InChIKey
RXDBSQXFIWBJSR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1cncn1
Isomeric Smiles
n1(cncn1)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.194994
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-3.2961607
LogD (pH = 7.4)
-4.2852464
Log P
-1.2627583
Molar Refractivity
40.2201
Polarizability
10.630646
Polar Surface Area
68.01
Rotatable Bonds
2
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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