Molecule

ID:25025

General Information
Structure
MolImage
Molecular Formula
C₄H₅N₃O₂
Molecular Mass
127.1014
Exact Mass
127.03817642
Charge
0
InChI
InChI=1S/C4H5N3O2/c5-3-1-2(4(8)9)6-7-3/h1H,(H,8,9)(H3,5,6,7)
InChIKey
ICASMSGEUGPHGI-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(n[nH]1)C(=O)O
Isomeric Smiles
c1(cc([nH]n1)N)C(=O)O
Calculated Properties
JChem
Acid pKa
4.268736
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.6733942
LogD (pH = 7.4)
-3.3933623
Log P
-0.5404813
Molar Refractivity
31.893
Polarizability
10.767192
Polar Surface Area
92.0
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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