Molecule

ID:76093

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀ClNO₄
Molecular Mass
325.7873
Exact Mass
325.10808581
Charge
0
InChI
InChI=1S/C16H20ClNO4/c1-16(2,3)22-15(21)18-8-11(12(9-18)14(19)20)10-6-4-5-7-13(10)17/h4-7,11-12H,8-9H2,1-3H3,(H,19,20)/t11-,12+/m1/s1
InChIKey
PGJXFBYJBMDMRZ-NEPJUHHUSA-N
Canonic Smiles
O=C(N1C[C@@H]([C@H](C1)c1ccccc1Cl)C(=O)O)OC(C)(C)C
Isomeric Smiles
N1(C(=O)OC(C)(C)C)C[C@H](C(=O)O)[C@H](C1)c1ccccc1Cl
Calculated Properties
JChem
Acid pKa
4.2704167
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7253021
LogD (pH = 7.4)
-0.006746596
Log P
2.9775856
Molar Refractivity
82.6868
Polarizability
32.361584
Polar Surface Area
66.84
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
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Molecule Details
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References
Bioactivity
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