Molecule

ID:72058

General Information
Structure
Molecular Formula
C₁₀H₆FN₃O
Molecular Mass
203.1725432
Exact Mass
203.04949005
Charge
0
InChI
InChI=1S/C10H6FN3O/c11-8-4-2-1-3-7(8)10-13-9(5-6-12)15-14-10/h1-4H,5H2
InChIKey
RXQYWKFBBHSYJO-UHFFFAOYSA-N
Canonic Smiles
N#CCc1onc(n1)c1ccccc1F
Isomeric Smiles
c1(nc(on1)CC#N)c1c(F)cccc1
Calculated Properties
JChem
Acid pKa
9.892459
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.320642
LogD (pH = 7.4)
2.3192668
Log P
2.3206594
Molar Refractivity
62.0657
Polarizability
18.971033
Polar Surface Area
62.71
Rotatable Bonds
2
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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