Molecule
ID:34084
General Information
Molecular Formula
C₁₂H₁₅ClFN₃O
Molecular Mass
271.7184032
Exact Mass
271.08876802
Charge
0
InChI
InChI=1S/C12H14FN3O.ClH/c13-9-1-2-11-10(5-9)8(7-16-11)3-4-15-12(17)6-14;/h1-2,5,7,16H,3-4,6,14H2,(H,15,17);1H
InChIKey
CGLJHOHXJFSZKZ-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)NCCc1c[nH]c2c1cc(F)cc2.Cl
Isomeric Smiles
[nH]1cc(c2c1ccc(c2)F)CCNC(=O)CN.Cl
Calculated Properties
JChem
Acid pKa
14.866437
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
-1.96919
LogD (pH = 7.4)
-0.2860281
Log P
0.52385616
Molar Refractivity
63.3928
Polarizability
25.277214
Polar Surface Area
70.91
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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