Molecule

ID:7410

General Information
Structure
Molecular Formula
C₈H₅F₄NO
Molecular Mass
207.1250128
Exact Mass
207.03072667
Charge
0
InChI
InChI=1S/C8H5F4NO/c9-6-3-4(8(10,11)12)1-2-5(6)7(13)14/h1-3H,(H2,13,14)
InChIKey
BQNZIRSNAKWERJ-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccc(cc1F)C(F)(F)F
Isomeric Smiles
c1c(cc(c(c1)C(=O)N)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.577525
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.8444365
LogD (pH = 7.4)
1.8444391
Log P
1.8444365
Molar Refractivity
41.3265
Polarizability
14.397423
Polar Surface Area
43.09
Rotatable Bonds
2
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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