Molecule

ID:2118

General Information
Structure
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Molecular Formula
C₅H₅N₅O
Molecular Mass
151.1261
Exact Mass
151.04940981
Charge
0
InChI
InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
InChIKey
UYTPUPDQBNUYGX-UHFFFAOYSA-N
Canonic Smiles
Nc1[nH]c(=O)c2c(n1)[nH]cn2
Isomeric Smiles
Nc1nc2[nH]cnc2c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
9.3818245
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.1465186
LogD (pH = 7.4)
-1.1503007
Log P
-1.146267
Molar Refractivity
38.0248
Polarizability
13.099217
Polar Surface Area
96.16
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.58
LOG S
-1.2
Solubility (Water)
9.76e+00 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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