Molecule

ID:37518

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂ClNO₃
Molecular Mass
311.80378
Exact Mass
311.12882125
Charge
0
InChI
InChI=1S/C16H22ClNO3/c1-16(2,3)21-15(20)18-8-12(10-19)14(9-18)11-4-6-13(17)7-5-11/h4-7,12,14,19H,8-10H2,1-3H3/t12-,14-/m0/s1
InChIKey
VNZXUJLWKOKVCE-JSGCOSHPSA-N
Canonic Smiles
OC[C@@H]1CN(C[C@H]1c1ccc(cc1)Cl)C(=O)OC(C)(C)C
Isomeric Smiles
c1(Cl)ccc([C@@H]2CN(C[C@H]2CO)C(=O)OC(C)(C)C)cc1
Calculated Properties
JChem
Acid pKa
15.408262
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5687845
LogD (pH = 7.4)
2.5687845
Log P
2.5687845
Molar Refractivity
82.9024
Polarizability
32.41915
Polar Surface Area
49.77
Rotatable Bonds
4
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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