Molecule

ID:117014

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClFN₅
Molecular Mass
227.6260832
Exact Mass
227.03740115
Charge
0
InChI
InChI=1S/C8H7ClFN5/c9-6-3-5(1-2-7(6)10)15-8(4-11)12-13-14-15/h1-3H,4,11H2
InChIKey
XOBDKGQHVUDVBA-UHFFFAOYSA-N
Canonic Smiles
NCc1nnnn1c1ccc(c(c1)Cl)F
Isomeric Smiles
n1(c(nnn1)CN)c1cc(c(cc1)F)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1899681
LogD (pH = 7.4)
0.47833887
Log P
0.95635164
Molar Refractivity
55.8145
Polarizability
20.68515
Polar Surface Area
69.62
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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