Molecule

ID:95285

General Information
Structure
Molecular Formula
C₁₆H₁₀ClF₃N₂O₂
Molecular Mass
354.7110096
Exact Mass
354.03828991
Charge
0
InChI
InChI=1S/C16H10ClF3N2O2/c17-8-15(23)22-13-7-11(16(18,19)20)3-6-14(13)24-12-4-1-10(9-21)2-5-12/h1-7H,8H2,(H,22,23)
InChIKey
AKTCTUNBGXPGAK-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1cc(ccc1Oc1ccc(cc1)C#N)C(F)(F)F
Isomeric Smiles
N(c1cc(ccc1Oc1ccc(cc1)C#N)C(F)(F)F)C(=O)CCl
Calculated Properties
JChem
Acid pKa
11.765887
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.9825315
LogD (pH = 7.4)
3.9825141
Log P
3.9825318
Molar Refractivity
83.6103
Polarizability
30.404522
Polar Surface Area
62.12
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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