Molecule

ID:53789

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃O
Molecular Mass
151.16586
Exact Mass
151.07456192
Charge
0
InChI
InChI=1S/C7H9N3O/c1-4-6(5(2)11)3-9-7(8)10-4/h3H,1-2H3,(H2,8,9,10)
InChIKey
LWZQQJIAMSDELT-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc(c(n1)C)C(=O)C
Isomeric Smiles
c1(C(=O)C)c(nc(nc1)N)C
Calculated Properties
JChem
Acid pKa
15.529959
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.41465563
LogD (pH = 7.4)
-0.4114281
Log P
-0.4113868
Molar Refractivity
42.363
Polarizability
15.20599
Polar Surface Area
68.87
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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