Molecule

ID:33555

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₂O
Molecular Mass
234.68154
Exact Mass
234.05599066
Charge
0
InChI
InChI=1S/C12H11ClN2O/c1-16-11-5-3-2-4-9(11)8-10-12(13)15-7-6-14-10/h2-7H,8H2,1H3
InChIKey
CYWOVNRUTNABEU-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1Cc1nccnc1Cl
Isomeric Smiles
c1(c(nccn1)Cl)Cc1c(OC)cccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.170161
LogD (pH = 7.4)
2.1701615
Log P
2.1701615
Molar Refractivity
63.3869
Polarizability
24.3599
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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