Molecule

ID:95061

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈ClF₆NO
Molecular Mass
307.6200392
Exact Mass
307.01986088
Charge
0
InChI
InChI=1S/C10H7F6NO.ClH/c11-9(12,13)6-1-5(8(18)4-17)2-7(3-6)10(14,15)16;/h1-3H,4,17H2;1H
InChIKey
NXRJSVWNOXYMNS-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.Cl
Isomeric Smiles
O=C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)CN.Cl
Calculated Properties
JChem
Acid pKa
18.000172
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6174294
LogD (pH = 7.4)
2.126056
Log P
2.3624604
Molar Refractivity
51.7679
Polarizability
18.378675
Polar Surface Area
43.09
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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