Molecule

ID:125239

General Information
Structure
MolImage
Molecular Formula
C₅H₅N₅O₂
Molecular Mass
167.1255
Exact Mass
167.04432443
Charge
0
InChI
InChI=1S/C5H5N5O2/c6-2-1-3(9-4(11)7-1)10-5(12)8-2/h(H5,6,7,8,9,10,11,12)
InChIKey
XFBOJHLYDJZYSP-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c(N)c2c(n1)[nH]c(=O)[nH]2
Isomeric Smiles
O=c1[nH]c2nc(=O)[nH]c(c2[nH]1)N
Calculated Properties
JChem
LogD (pH = 7.4)
-2.21
LogD (pH = 5.5)
-1.82
Log P
-1.81
Rotatable Bonds
0
H Donor
4
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
7.09
Polar Surface Area
108.61
Polarizability
14.14
Molar Refractivity
47.61
LOG S
-2.32
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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