Molecule

ID:84908

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₅O
Molecular Mass
179.17926
Exact Mass
179.08070993
Charge
0
InChI
InChI=1S/C7H9N5O/c1-4-9-6-5(3-11(2)10-6)7(13)12(4)8/h3H,8H2,1-2H3
InChIKey
APOYGMVLJHALMJ-UHFFFAOYSA-N
Canonic Smiles
Cn1nc2c(c1)c(=O)n(c(n2)C)N
Isomeric Smiles
n1c(n(c(=O)c2cn(C)nc12)N)C
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.501243
LogD (pH = 7.4)
-0.5007242
Log P
-0.5007176
Molar Refractivity
61.0909
Polarizability
16.913393
Polar Surface Area
76.51
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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