Molecule

ID:54371

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClFN₃
Molecular Mass
211.6233832
Exact Mass
211.03125314
Charge
0
InChI
InChI=1S/C9H7ClFN3/c10-6-3-1-5(2-4-6)8-7(11)9(12)14-13-8/h1-4H,(H3,12,13,14)
InChIKey
QZGGUPMSYHHJSN-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1n[nH]c(c1F)N
Isomeric Smiles
c1(c(n[nH]c1N)c1ccc(cc1)Cl)F
Calculated Properties
JChem
Acid pKa
13.32257
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.3173552
LogD (pH = 7.4)
2.3176134
Log P
2.3176172
Molar Refractivity
53.4845
Polarizability
20.763124
Polar Surface Area
54.7
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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