Molecule

ID:1644

General Information
Structure
MolImage
Molecular Formula
C₄H₃N₅O₂
Molecular Mass
153.09892
Exact Mass
153.02867436
Charge
0
InChI
InChI=1S/C4H3N5O2/c10-3-1-2(8-9-7-1)5-4(11)6-3/h(H3,5,6,7,8,9,10,11)
InChIKey
KVGVQTOQSNJTJI-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c(=O)c2c([nH]1)nn[nH]2
Isomeric Smiles
O=c1[nH]c(=O)c2[nH]nnc2[nH]1
Calculated Properties
JChem
Acid pKa
1.0498701
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.438793
LogD (pH = 7.4)
-2.6183066
Log P
-2.1850963
Molar Refractivity
43.8747
Polarizability
12.224595
Polar Surface Area
104.39
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.28
LOG S
-1.62
Solubility (Water)
3.64e+00 g/l
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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