Molecule

ID:41103

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀ClF₃N₂O
Molecular Mass
254.6367096
Exact Mass
254.04337529
Charge
0
InChI
InChI=1S/C9H10ClF3N2O/c1-15(2-3-16)8-7(10)4-6(5-14-8)9(11,12)13/h4-5,16H,2-3H2,1H3
InChIKey
BCJHSVQNFZKIFL-UHFFFAOYSA-N
Canonic Smiles
OCCN(c1ncc(cc1Cl)C(F)(F)F)C
Isomeric Smiles
c1(cnc(c(c1)Cl)N(C)CCO)C(F)(F)F
Calculated Properties
JChem
Acid pKa
15.577109
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2451115
LogD (pH = 7.4)
2.2498057
Log P
2.249866
Molar Refractivity
55.714
Polarizability
19.98766
Polar Surface Area
36.36
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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