Molecule
ID:80003
General Information
Molecular Formula
C₆H₇N₃O₂
Molecular Mass
153.13868
Exact Mass
153.05382648
Charge
0
InChI
InChI=1S/C6H7N3O2/c10-7-4-2-1-3-5-6(4)9-11-8-5/h10H,1-3H2
InChIKey
MPQCYPOGJHSLHA-UHFFFAOYSA-N
Canonic Smiles
O/N=C/1\CCCc2c1non2
Isomeric Smiles
n1c2c(no1)CCC/C/2=N\O
Calculated Properties
JChem
Acid pKa
5.371331
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.22845142
LogD (pH = 7.4)
-1.7324259
Log P
0.13921602
Molar Refractivity
37.7232
Polarizability
13.557254
Polar Surface Area
71.51
Rotatable Bonds
0
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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