Molecule

ID:41378

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₂O
Molecular Mass
234.68154
Exact Mass
234.05599066
Charge
0
InChI
InChI=1S/C12H11ClN2O/c1-16-8-10-7-11(13)15-12(14-10)9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKey
GSSSCZAOXFZADM-UHFFFAOYSA-N
Canonic Smiles
COCc1cc(Cl)nc(n1)c1ccccc1
Isomeric Smiles
n1c(nc(cc1Cl)COC)c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.226805
LogD (pH = 7.4)
3.2268083
Log P
3.2268083
Molar Refractivity
75.0444
Polarizability
25.116396
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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