Molecule

ID:7690

General Information
Structure
Molecular Formula
C₉H₅ClFN
Molecular Mass
181.5941032
Exact Mass
181.00945507
Charge
0
InChI
InChI=1S/C9H5ClFN/c10-7-4-5-12-9-6(7)2-1-3-8(9)11/h1-5H
InChIKey
NUIMKHDPMIPYFI-UHFFFAOYSA-N
Canonic Smiles
Clc1ccnc2c1cccc2F
Isomeric Smiles
c1cc(c2c(c1)c(ccn2)Cl)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.877638
LogD (pH = 7.4)
2.877647
Log P
2.8776472
Molar Refractivity
45.0005
Polarizability
18.470015
Polar Surface Area
12.89
Rotatable Bonds
0
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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