Molecule

ID:50007

General Information
Structure
Molecular Formula
C₈H₁₀ClFN₂O
Molecular Mass
204.6292032
Exact Mass
204.04656885
Charge
0
InChI
InChI=1S/C8H9FN2O.ClH/c9-6-1-3-7(4-2-6)11-8(12)5-10;/h1-4H,5,10H2,(H,11,12);1H
InChIKey
LAAGAEKSBHQDRY-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)Nc1ccc(cc1)F.Cl
Isomeric Smiles
C(=O)(Nc1ccc(F)cc1)CN.Cl
Calculated Properties
JChem
Acid pKa
13.734228
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.9435306
LogD (pH = 7.4)
-0.24912143
Log P
0.42952827
Molar Refractivity
44.4971
Polarizability
16.425535
Polar Surface Area
55.12
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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