Molecule

ID:97850

General Information
Structure
Molecular Formula
C₁₂H₁₆ClFN₂O
Molecular Mass
258.7196432
Exact Mass
258.09351904
Charge
0
InChI
InChI=1S/C12H15FN2O.ClH/c13-11-6-2-1-5-10(11)12(16)15-9-4-3-7-14-8-9;/h1-2,5-6,9,14H,3-4,7-8H2,(H,15,16);1H/t9-;/m1./s1
InChIKey
UHYLZZUWQPQMBN-SBSPUUFOSA-N
Canonic Smiles
O=C(c1ccccc1F)N[C@@H]1CCCNC1.Cl
Isomeric Smiles
N([C@H]1CNCCC1)C(=O)c1c(cccc1)F.Cl
Calculated Properties
JChem
Acid pKa
13.360449
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.8842562
LogD (pH = 7.4)
-0.804069
Log P
1.2914252
Molar Refractivity
60.1851
Polarizability
22.839344
Polar Surface Area
41.13
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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