Molecule

ID:76092

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)18-8-12(13(9-18)14(19)20)10-4-6-11(17)7-5-10/h4-7,12-13H,8-9H2,1-3H3,(H,19,20)/t12-,13+/m1/s1
InChIKey
NSBYJYHHDUOADW-OLZOCXBDSA-N
Canonic Smiles
OC(=O)[C@H]1CN(C[C@@H]1c1ccc(cc1)Cl)C(=O)OC(C)(C)C
Isomeric Smiles
N1(C(=O)OC(C)(C)C)C[C@H](C(=O)O)[C@H](C1)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
4.2706532
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7255243
LogD (pH = 7.4)
-0.0065776417
Log P
2.9775856
Molar Refractivity
82.6868
Polarizability
32.35834
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
No Data Available
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Molecule Details
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References
Bioactivity
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