Molecule

ID:117936

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClN₂O
Molecular Mass
208.64426
Exact Mass
208.0403406
Charge
0
InChI
InChI=1S/C10H9ClN2O/c11-8-3-1-7(2-4-8)10-5-9(6-12)13-14-10/h1-5H,6,12H2
InChIKey
HFQGRMIYKMDXEF-UHFFFAOYSA-N
Canonic Smiles
NCc1noc(c1)c1ccc(cc1)Cl
Isomeric Smiles
c1(cc(no1)CN)c1ccc(cc1)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.74763554
LogD (pH = 7.4)
0.9402003
Log P
1.7163028
Molar Refractivity
55.2697
Polarizability
22.492296
Polar Surface Area
52.05
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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