Molecule

ID:54723

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀FN₃O
Molecular Mass
207.2043032
Exact Mass
207.08079018
Charge
0
InChI
InChI=1S/C10H10FN3O/c1-15-7-4-2-6(3-5-7)9-8(11)10(12)14-13-9/h2-5H,1H3,(H3,12,13,14)
InChIKey
CJFJUAPAICPYCQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1n[nH]c(c1F)N
Isomeric Smiles
c1(c(n[nH]c1N)c1ccc(cc1)OC)F
Calculated Properties
JChem
Acid pKa
13.377468
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5556
LogD (pH = 7.4)
1.555897
Log P
1.5559012
Molar Refractivity
55.1429
Polarizability
21.39455
Polar Surface Area
63.93
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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