Molecule

ID:39963

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₄O₃
Molecular Mass
196.16342
Exact Mass
196.05964014
Charge
0
InChI
InChI=1S/C7H8N4O3/c8-3-4-5(13)10-7(9)11-6(4)14-2-1-12/h12H,1-2H2,(H3,9,10,11,13)
InChIKey
LMRYNJIHZGCSKD-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(OCCO)c(c(=O)[nH]1)C#N
Isomeric Smiles
n1c(c(c(=O)[nH]c1N)C#N)OCCO
Calculated Properties
JChem
Acid pKa
7.224726
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.422531
LogD (pH = 7.4)
-1.7439494
Log P
-1.4148972
Molar Refractivity
55.5241
Polarizability
17.087212
Polar Surface Area
120.73
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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