Molecule

ID:7446

General Information
Structure
Molecular Formula
C₈H₇ClFNO₂
Molecular Mass
203.5980832
Exact Mass
203.01493437
Charge
0
InChI
InChI=1S/C8H7ClFNO2/c9-5-3-4(1-2-6(5)10)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)
InChIKey
DVSWHHQDQJPPBH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccc(c(c1)Cl)F)N
Isomeric Smiles
C(N)(c1ccc(c(c1)Cl)F)C(=O)O
Calculated Properties
JChem
Acid pKa
1.1177491
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.726957
LogD (pH = 7.4)
-0.74686897
Log P
-0.72681105
Molar Refractivity
45.3825
Polarizability
17.758022
Polar Surface Area
63.32
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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