Molecule

ID:59273

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O
Molecular Mass
175.18726
Exact Mass
175.07456192
Charge
0
InChI
InChI=1S/C9H9N3O/c1-6-4-2-3-5-7(6)8-11-12-9(10)13-8/h2-5H,1H3,(H2,10,12)
InChIKey
FOBZVVKLLZAFGN-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(o1)c1ccccc1C
Isomeric Smiles
n1nc(oc1c1ccccc1C)N
Calculated Properties
JChem
Acid pKa
12.9414215
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3482004
LogD (pH = 7.4)
1.3482001
Log P
1.3482013
Molar Refractivity
61.3001
Polarizability
18.612938
Polar Surface Area
64.94
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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