Molecule

ID:30770

General Information
Structure
Molecular Formula
C₄H₅N₃O₂
Molecular Mass
127.1014
Exact Mass
127.03817642
Charge
0
InChI
InChI=1S/C4H5N3O2/c1-2-5-3(4(8)9)7-6-2/h1H3,(H,8,9)(H,5,6,7)
InChIKey
QMTMACYGCXTDJL-UHFFFAOYSA-N
Canonic Smiles
Cc1nc([nH]n1)C(=O)O
Isomeric Smiles
c1(nc(n[nH]1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0982935
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.2592561
LogD (pH = 7.4)
-3.3785582
Log P
0.116060585
Molar Refractivity
30.2773
Polarizability
10.553122
Polar Surface Area
78.87
Rotatable Bonds
1
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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