Molecule

ID:76047

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₂O
Molecular Mass
234.68154
Exact Mass
234.05599066
Charge
0
InChI
InChI=1S/C12H11ClN2O/c1-9-7-14-8-12(15-9)16-11-4-2-3-10(5-11)6-13/h2-5,7-8H,6H2,1H3
InChIKey
IRGHRMVBHYHQTO-UHFFFAOYSA-N
Canonic Smiles
ClCc1cccc(c1)Oc1cncc(n1)C
Isomeric Smiles
O(c1cc(ccc1)CCl)c1nc(cnc1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.3512561
LogD (pH = 7.4)
2.3512578
Log P
2.351258
Molar Refractivity
62.7569
Polarizability
24.292559
Polar Surface Area
35.01
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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