Molecule

ID:50644

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O
Molecular Mass
175.18726
Exact Mass
175.07456192
Charge
0
InChI
InChI=1S/C9H9N3O/c1-6-2-8-7(5-12-13)4-11-9(8)10-3-6/h2-5,13H,1H3,(H,10,11)/b12-5+
InChIKey
HFFLEBHLDYXIRV-LFYBBSHMSA-N
Canonic Smiles
O/N=C/c1c[nH]c2c1cc(C)cn2
Isomeric Smiles
c1c(cnc2c1c(c[nH]2)/C=N/O)C
Calculated Properties
JChem
Acid pKa
10.558632
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4259806
LogD (pH = 7.4)
1.4564867
Log P
1.457201
Molar Refractivity
50.3871
Polarizability
18.986929
Polar Surface Area
61.27
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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