Molecule

ID:51775

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClFN₂O₂
Molecular Mass
246.6658832
Exact Mass
246.05713353
Charge
0
InChI
InChI=1S/C10H12ClFN2O2/c1-10(2,3)16-9(15)14-7-5-13-8(11)4-6(7)12/h4-5H,1-3H3,(H,14,15)
InChIKey
VSLBSALXDNHUIA-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cnc(cc1F)Cl)OC(C)(C)C
Isomeric Smiles
C(=O)(Nc1c(cc(nc1)Cl)F)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
11.58683
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6334565
LogD (pH = 7.4)
2.6334314
Log P
2.6334584
Molar Refractivity
60.2758
Polarizability
22.280985
Polar Surface Area
51.22
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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