Molecule

ID:41935

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClNO₃
Molecular Mass
241.67088
Exact Mass
241.05057093
Charge
0
InChI
InChI=1S/C11H12ClNO3/c1-2-15-11(14)10-6-13-8-5-7(12)3-4-9(8)16-10/h3-5,10,13H,2,6H2,1H3
InChIKey
YQUPYAAIKGIVAV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1CNc2c(O1)ccc(c2)Cl
Isomeric Smiles
C1(Oc2c(NC1)cc(cc2)Cl)C(=O)OCC
Calculated Properties
JChem
Acid pKa
17.232008
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.909466
LogD (pH = 7.4)
1.9134629
Log P
1.913514
Molar Refractivity
60.8984
Polarizability
23.3188
Polar Surface Area
47.56
Rotatable Bonds
3
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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