Molecule

ID:82946

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈ClNO₃
Molecular Mass
295.76132
Exact Mass
295.09752112
Charge
0
InChI
InChI=1S/C15H18ClNO3/c1-15(2,3)20-14(19)17-9-10(7-8-18)13-11(16)5-4-6-12(13)17/h4-6,9,18H,7-8H2,1-3H3
InChIKey
WOQKARMSWGGZGY-UHFFFAOYSA-N
Canonic Smiles
OCCc1cn(c2c1c(Cl)ccc2)C(=O)OC(C)(C)C
Isomeric Smiles
n1(c2cccc(c2c(c1)CCO)Cl)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
15.74658
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1904237
LogD (pH = 7.4)
3.1904237
Log P
3.1904237
Molar Refractivity
78.2197
Polarizability
31.583305
Polar Surface Area
51.46
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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