Molecule

ID:105508

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₅O
Molecular Mass
179.17926
Exact Mass
179.08070993
Charge
0
InChI
InChI=1S/C7H9N5O/c1-2-12-3-9-4-5(12)10-7(8)11-6(4)13/h3H,2H2,1H3,(H3,8,10,11,13)
InChIKey
WDOYBEPLTCFIRQ-UHFFFAOYSA-N
Canonic Smiles
CCn1cnc2c1nc(N)[nH]c2=O
Isomeric Smiles
CCn1cnc2c1nc(N)[nH]c2=O
Calculated Properties
JChem
Acid pKa
10.170105
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.5659352
LogD (pH = 7.4)
-0.56643146
Log P
-0.565783
Molar Refractivity
47.670097
Polarizability
16.65162
Polar Surface Area
85.3
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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