Molecule

ID:131555

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁ClFNO₃
Molecular Mass
223.6292432
Exact Mass
223.04114912
Charge
0
InChI
InChI=1S/C8H10FNO3.ClH/c9-5-2-7(12)6(11)1-4(5)8(13)3-10;/h1-2,8,11-13H,3,10H2;1H
InChIKey
QGDCLYPALFHCCD-UHFFFAOYSA-N
Canonic Smiles
NCC(c1cc(O)c(cc1F)O)O.Cl
Isomeric Smiles
c1c(c(cc(c1O)O)F)C(CN)O.Cl
Calculated Properties
JChem
Acid pKa
8.311841
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-2.852208
LogD (pH = 7.4)
-1.4663112
Log P
-0.781426
Molar Refractivity
44.6721
Polarizability
17.137075
Polar Surface Area
86.71
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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