Molecule

ID:114826

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClNO
Molecular Mass
209.67208
Exact Mass
209.06074169
Charge
0
InChI
InChI=1S/C11H12ClNO/c1-11(2)5-8-7(9(14)6-11)3-4-10(12)13-8/h3-4H,5-6H2,1-2H3
InChIKey
SROAFDPESDGHPQ-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(C)(C)Cc2c1ccc(n2)Cl
Isomeric Smiles
c12c(C(=O)CC(C2)(C)C)ccc(n1)Cl
Calculated Properties
JChem
Acid pKa
17.041172
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.348656
LogD (pH = 7.4)
2.3486562
Log P
2.3486562
Molar Refractivity
56.6358
Polarizability
21.741346
Polar Surface Area
29.96
Rotatable Bonds
0
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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