Molecule

ID:97062

General Information
Structure
Molecular Formula
C₁₀H₈FN₃O
Molecular Mass
205.1884232
Exact Mass
205.06514011
Charge
0
InChI
InChI=1S/C10H8FN3O/c11-6-1-2-9(15)7(5-6)8-3-4-13-10(12)14-8/h1-5,15H,(H2,12,13,14)
InChIKey
QCUKVGKIEJOLFU-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)c1ccnc(n1)N)O
Isomeric Smiles
n1c(nccc1c1cc(ccc1O)F)N
Calculated Properties
JChem
Acid pKa
8.415319
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.7660795
LogD (pH = 7.4)
1.7319928
Log P
1.7718078
Molar Refractivity
54.3302
Polarizability
20.894676
Polar Surface Area
72.03
Rotatable Bonds
1
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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