Molecule

ID:72016

General Information
Structure
MolImage
Molecular Formula
C₅H₇N₃O₂
Molecular Mass
141.12798
Exact Mass
141.05382648
Charge
0
InChI
InChI=1S/C5H7N3O2/c1-8-3(5(9)10)2-4(6)7-8/h2H,1H3,(H2,6,7)(H,9,10)
InChIKey
UYTYLLQCQDBCDW-UHFFFAOYSA-N
Canonic Smiles
Cn1nc(cc1C(=O)O)N
Isomeric Smiles
n1(c(cc(n1)N)C(=O)O)C
Calculated Properties
JChem
Acid pKa
4.0605717
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.7533675
LogD (pH = 7.4)
-3.4067736
Log P
-0.4073593
Molar Refractivity
47.109
Polarizability
12.499201
Polar Surface Area
81.14
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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