Molecule

ID:85360

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃ClN₂O
Molecular Mass
248.70812
Exact Mass
248.07164073
Charge
0
InChI
InChI=1S/C13H13ClN2O/c1-9-4-3-5-10(6-9)13-15-11(8-17-2)7-12(14)16-13/h3-7H,8H2,1-2H3
InChIKey
OWBBPBAWAUMHEO-UHFFFAOYSA-N
Canonic Smiles
COCc1cc(Cl)nc(n1)c1cccc(c1)C
Isomeric Smiles
n1c(nc(cc1Cl)COC)c1cccc(c1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.7266119
LogD (pH = 7.4)
3.7266152
Log P
3.7266152
Molar Refractivity
80.0856
Polarizability
26.880436
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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