Molecule

ID:39220

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉ClN₂O₄
Molecular Mass
338.78606
Exact Mass
338.10333478
Charge
0
InChI
InChI=1S/C16H19ClN2O4/c1-16(2,3)23-15(22)19-13(14(20)21)6-9-8-18-12-7-10(17)4-5-11(9)12/h4-5,7-8,13,18H,6H2,1-3H3,(H,19,22)(H,20,21)/t13-/m1/s1
InChIKey
QIUZGOVYNVWFFN-CYBMUJFWSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1c[nH]c2c1ccc(c2)Cl
Isomeric Smiles
c1c(cc2c(c1)c(c[nH]2)C[C@H](C(=O)O)NC(=O)OC(C)(C)C)Cl
Calculated Properties
JChem
Acid pKa
3.97621
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.7401842
LogD (pH = 7.4)
0.0999629
Log P
3.272519
Molar Refractivity
85.8806
Polarizability
34.568546
Polar Surface Area
91.42
Rotatable Bonds
6
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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