Molecule

ID:64107

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₃O
Molecular Mass
149.14998
Exact Mass
149.05891186
Charge
0
InChI
InChI=1S/C7H7N3O/c8-3-5-6(9)11-7(10-5)4-1-2-4/h4H,1-2,9H2
InChIKey
MTHZIZXCFVBICT-UHFFFAOYSA-N
Canonic Smiles
N#Cc1nc(oc1N)C1CC1
Isomeric Smiles
o1c(c(nc1C1CC1)C#N)N
Calculated Properties
JChem
Acid pKa
15.260342
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.32030973
LogD (pH = 7.4)
0.32030973
Log P
0.32030973
Molar Refractivity
37.9106
Polarizability
14.072445
Polar Surface Area
75.84
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
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References
Bioactivity
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