Molecule

ID:125492

General Information
Structure
MolImage
Molecular Formula
C₅H₇N₃O₂
Molecular Mass
141.12798
Exact Mass
141.05382648
Charge
0
InChI
InChI=1S/C5H7N3O2/c6-4-3(2-9)1-7-5(10)8-4/h1,9H,2H2,(H3,6,7,8,10)
InChIKey
RYVNIFSIEDRLSJ-UHFFFAOYSA-N
Canonic Smiles
Nc1c(CO)cnc(=O)[nH]1
Isomeric Smiles
O=c1ncc(c(N)[nH]1)CO
Calculated Properties
JChem
Acid pKa
9.38272
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.034729
LogD (pH = 7.4)
-2.0368435
Log P
-2.0328264
Molar Refractivity
44.1466
Polarizability
12.772885
Polar Surface Area
87.71
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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