Molecule

ID:118940

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆ClNO₃
Molecular Mass
245.70264
Exact Mass
245.08187106
Charge
0
InChI
InChI=1S/C11H15NO3.ClH/c1-7-10-9(8(5-13)4-12-7)6-14-11(2,3)15-10;/h4,13H,5-6H2,1-3H3;1H
InChIKey
VGNFNNKTPXNCCB-UHFFFAOYSA-N
Canonic Smiles
OCc1cnc(c2c1COC(O2)(C)C)C.Cl
Isomeric Smiles
c12c(COC(O1)(C)C)c(cnc2C)CO.Cl
Calculated Properties
JChem
Acid pKa
14.568338
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.13066934
LogD (pH = 7.4)
0.25205967
Log P
0.25387087
Molar Refractivity
56.0434
Polarizability
21.671782
Polar Surface Area
51.58
Rotatable Bonds
1
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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