Molecule

ID:54821

General Information
Structure
Molecular Formula
C₁₃H₂₁Cl₂FN₂O
Molecular Mass
311.2230432
Exact Mass
310.10149688
Charge
0
InChI
InChI=1S/C13H19FN2O.2ClH/c14-12-3-1-11(2-4-12)10-16-7-6-15-9-13(16)5-8-17;;/h1-4,13,15,17H,5-10H2;2*1H
InChIKey
ABSSLSBQEPXMMR-UHFFFAOYSA-N
Canonic Smiles
OCCC1CNCCN1Cc1ccc(cc1)F.Cl.Cl
Isomeric Smiles
C1CN(C(CN1)CCO)Cc1ccc(cc1)F.Cl.Cl
Calculated Properties
JChem
Acid pKa
15.921757
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.1604855
LogD (pH = 7.4)
-0.72099876
Log P
0.951041
Molar Refractivity
66.4004
Polarizability
25.811165
Polar Surface Area
35.5
Rotatable Bonds
4
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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