Molecule

ID:71975

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClFN₄
Molecular Mass
230.6697832
Exact Mass
230.0734523
Charge
0
InChI
InChI=1S/C9H12ClFN4/c1-14-2-4-15(5-3-14)8-7(11)6-12-9(10)13-8/h6H,2-5H2,1H3
InChIKey
ZJNIGBKSMFMPMN-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1nc(Cl)ncc1F
Isomeric Smiles
c1nc(nc(c1F)N1CCN(CC1)C)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.45862794
LogD (pH = 7.4)
1.5772132
Log P
1.6506087
Molar Refractivity
59.2295
Polarizability
21.444979
Polar Surface Area
32.26
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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