Molecule

ID:123742

General Information
Structure
Molecular Formula
C₉H₁₀ClF₃N₂O₂
Molecular Mass
270.6361096
Exact Mass
270.03828991
Charge
0
InChI
InChI=1S/C9H9F3N2O2.ClH/c10-9(11,12)16-7-3-1-6(2-4-7)14-8(15)5-13;/h1-4H,5,13H2,(H,14,15);1H
InChIKey
OUOTYSKCISQYPF-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)Nc1ccc(cc1)OC(F)(F)F.Cl
Isomeric Smiles
C(Oc1ccc(NC(=O)CN)cc1)(F)(F)F.Cl
Calculated Properties
JChem
Acid pKa
13.765125
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.65512097
LogD (pH = 7.4)
1.0392885
Log P
1.717938
Molar Refractivity
47.351
Polarizability
18.733227
Polar Surface Area
64.35
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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