Molecule
ID:33593
General Information
Molecular Formula
C₆H₇N₃O₂
Molecular Mass
153.13868
Exact Mass
153.05382648
Charge
0
InChI
InChI=1S/C6H7N3O2/c10-6(11)5-8-7-4-2-1-3-9(4)5/h1-3H2,(H,10,11)
InChIKey
UOWJJYRMEMYUMS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nnc2n1CCC2
Isomeric Smiles
c1(n2c(nn1)CCC2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.146851
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.8697617
LogD (pH = 7.4)
-3.9585838
Log P
-0.6569755
Molar Refractivity
38.1951
Polarizability
13.40231
Polar Surface Area
68.01
Rotatable Bonds
1
Lipinski's Rule of Five
true
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
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Molecule Details
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References
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Bioactivity
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