Molecule
ID:122534
General Information
Molecular Formula
C₁₀H₁₂ClFN₂O
Molecular Mass
230.6664832
Exact Mass
230.06221891
Charge
0
InChI
InChI=1S/C10H11FN2O.ClH/c11-6-1-2-9-8(5-6)7(3-4-12)10(14)13-9;/h1-2,5,7H,3-4,12H2,(H,13,14);1H
InChIKey
RWZFICXQYQYTQK-UHFFFAOYSA-N
Canonic Smiles
NCCC1C(=O)Nc2c1cc(F)cc2.Cl
Isomeric Smiles
C1(=O)Nc2c(C1CCN)cc(cc2)F.Cl
Calculated Properties
JChem
Acid pKa
13.038418
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.35265
LogD (pH = 7.4)
-1.6703397
Log P
0.65874666
Molar Refractivity
52.563
Polarizability
19.367466
Polar Surface Area
55.12
Rotatable Bonds
2
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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