Molecule

ID:74584

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₅O
Molecular Mass
193.20584
Exact Mass
193.09636
Charge
0
InChI
InChI=1S/C8H11N5O/c1-2-3-12-8(14)13-7(5-10)6(11)4-9/h2-3,11H2,1H3,(H2,12,13,14)
InChIKey
QOTYZXMDLZOQKZ-UHFFFAOYSA-N
Canonic Smiles
CCCNC(=O)N/C(=C(/C#N)\N)/C#N
Isomeric Smiles
N(/C(=C(/C#N)\N)/C#N)C(=O)NCCC
Calculated Properties
JChem
Acid pKa
8.777204
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.3152561
LogD (pH = 7.4)
-1.3308294
Log P
-1.315053
Molar Refractivity
52.1052
Polarizability
18.473083
Polar Surface Area
114.73
Rotatable Bonds
3
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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