Molecule

ID:42587

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClNO₃
Molecular Mass
271.73992
Exact Mass
271.09752112
Charge
0
InChI
InChI=1S/C13H18ClNO3/c1-13(2,8-14)12(16)15-9-5-10(17-3)7-11(6-9)18-4/h5-7H,8H2,1-4H3,(H,15,16)
InChIKey
DUSLEHJSBPZZFH-UHFFFAOYSA-N
Canonic Smiles
ClCC(C(=O)Nc1cc(OC)cc(c1)OC)(C)C
Isomeric Smiles
C(=O)(C(CCl)(C)C)Nc1cc(cc(c1)OC)OC
Calculated Properties
JChem
Acid pKa
13.134309
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7689707
LogD (pH = 7.4)
2.76897
Log P
2.7689707
Molar Refractivity
72.3755
Polarizability
27.620432
Polar Surface Area
47.56
Rotatable Bonds
5
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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