Molecule

ID:56110

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅ClN₂O₂
Molecular Mass
242.702
Exact Mass
242.08220541
Charge
0
InChI
InChI=1S/C11H15ClN2O2/c1-6(2)5-16-11(15)7-3-8(13)10(12)9(14)4-7/h3-4,6H,5,13-14H2,1-2H3
InChIKey
KHUIRIRTZCOEMK-UHFFFAOYSA-N
Canonic Smiles
CC(COC(=O)c1cc(N)c(c(c1)N)Cl)C
Isomeric Smiles
c1c(c(c(cc1C(=O)OCC(C)C)N)Cl)N
Calculated Properties
JChem
Acid pKa
19.999117
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.1668153
LogD (pH = 7.4)
2.1672137
Log P
2.1672187
Molar Refractivity
66.0331
Polarizability
24.465384
Polar Surface Area
78.34
Rotatable Bonds
4
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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