Molecule
ID:42943
General Information
Molecular Formula
C₆H₉N₃O
Molecular Mass
139.15516
Exact Mass
139.07456192
Charge
0
InChI
InChI=1S/C6H9N3O/c1-4-8-5(7-2)3-6(10)9-4/h3H,1-2H3,(H2,7,8,9,10)
InChIKey
SYONBPZOUULYEZ-UHFFFAOYSA-N
Canonic Smiles
CNc1cc(O)nc(n1)C
Isomeric Smiles
n1c(nc(cc1NC)O)C
Calculated Properties
JChem
Acid pKa
12.388922
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0842255
LogD (pH = 7.4)
1.0846256
Log P
1.0846351
Molar Refractivity
40.1484
Polarizability
13.916643
Polar Surface Area
58.04
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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