Molecule

ID:77461

General Information
Structure
Molecular Formula
C₁₂H₉ClN₂O₂
Molecular Mass
248.66506
Exact Mass
248.03525522
Charge
0
InChI
InChI=1S/C12H9ClN2O2/c1-8-6-14-7-11(15-8)17-10-4-2-9(3-5-10)12(13)16/h2-7H,1H3
InChIKey
HGYASQNSEYDOEQ-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1ccc(cc1)Oc1cncc(n1)C
Isomeric Smiles
O(c1ccc(cc1)C(=O)Cl)c1nc(cnc1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.9549265
LogD (pH = 7.4)
1.9549284
Log P
1.9549284
Molar Refractivity
64.0047
Polarizability
24.411842
Polar Surface Area
52.08
Rotatable Bonds
3
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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