Molecule

ID:91189

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClNO₄
Molecular Mass
275.72862
Exact Mass
275.09243574
Charge
0
InChI
InChI=1S/C12H15NO3.ClH.H2O/c14-12(15)11-3-1-2-10(8-11)9-13-4-6-16-7-5-13;;/h1-3,8H,4-7,9H2,(H,14,15);1H;1H2
InChIKey
SQUUPVRIGKRWHH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)CN1CCOCC1.O.Cl
Isomeric Smiles
O1CCN(CC1)Cc1cccc(c1)C(=O)O.Cl.O
Calculated Properties
JChem
Acid pKa
3.4875665
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1009834
LogD (pH = 7.4)
-1.6759806
Log P
-1.0947114
Molar Refractivity
60.9314
Polarizability
23.353725
Polar Surface Area
49.77
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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