Molecule

ID:223

General Information
Structure
MolImage
Molecular Formula
C₅H₅N₃O
Molecular Mass
123.1127
Exact Mass
123.0432618
Charge
0
InChI
InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)
InChIKey
IPEHBUMCGVEMRF-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cnccn1
Isomeric Smiles
O=C(N)c1nccnc1
Calculated Properties
JChem
LogD (pH = 7.4)
-1.23
LogD (pH = 5.5)
-1.23
Log P
-1.23
Rotatable Bonds
1
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
13.06
Polar Surface Area
68.87
Polarizability
11.13
Molar Refractivity
30.45
LOG S
0.56
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
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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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