Molecule

ID:62376

General Information
Structure
Molecular Formula
C₁₁H₁₂ClFN₄O
Molecular Mass
270.6905832
Exact Mass
270.06836692
Charge
0
InChI
InChI=1S/C11H11FN4O.ClH/c12-8-1-3-10(4-2-8)15-11(17)7-16-6-9(13)5-14-16;/h1-6H,7,13H2,(H,15,17);1H
InChIKey
FOCGGXZFERJWBH-UHFFFAOYSA-N
Canonic Smiles
O=C(Cn1ncc(c1)N)Nc1ccc(cc1)F.Cl
Isomeric Smiles
n1(ncc(c1)N)CC(=O)Nc1ccc(F)cc1.Cl
Calculated Properties
JChem
Acid pKa
13.476067
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.62713456
LogD (pH = 7.4)
0.62716633
Log P
0.62716705
Molar Refractivity
74.2401
Polarizability
22.472332
Polar Surface Area
72.94
Rotatable Bonds
3
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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