Molecule
ID:77492
General Information
Molecular Formula
C₂₀H₂₃ClN₂O₅
Molecular Mass
406.86002
Exact Mass
406.12954953
Charge
0
InChI
InChI=1S/C20H20N2O4.ClH.H2O/c23-19(24)18-11-21-9-10-22(18)20(25)26-12-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17;;/h1-8,17-18,21H,9-12H2,(H,23,24);1H;1H2/t18-;;/m0../s1
InChIKey
YVDYQIQNVQJRBE-NTEVMMBTSA-N
Canonic Smiles
OC(=O)[C@@H]1CNCCN1C(=O)OCC1c2ccccc2c2c1cccc2.O.Cl
Isomeric Smiles
N1(C(=O)OCC2c3c(cccc3)c3c2cccc3)CCNC[C@H]1C(=O)O.Cl.O
Calculated Properties
JChem
Acid pKa
2.8612237
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.09146506
LogD (pH = 7.4)
-0.24390069
Log P
-0.09157948
Molar Refractivity
95.4806
Polarizability
38.47532
Polar Surface Area
78.87
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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