Molecule

ID:57091

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClFN₄
Molecular Mass
226.6380232
Exact Mass
226.04215218
Charge
0
InChI
InChI=1S/C9H8ClFN4/c10-8-3-7(11)2-1-6(8)4-15-5-13-9(12)14-15/h1-3,5H,4H2,(H2,12,14)
InChIKey
AQRVJMONBCVKBA-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)Cl)Cn1cnc(n1)N
Isomeric Smiles
n1(cnc(n1)N)Cc1ccc(cc1Cl)F
Calculated Properties
JChem
Acid pKa
15.365279
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.035447
LogD (pH = 7.4)
2.0356634
Log P
2.035666
Molar Refractivity
68.4157
Polarizability
20.401516
Polar Surface Area
56.73
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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