Molecule

ID:21229

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂ClNO₅
Molecular Mass
355.81328
Exact Mass
355.11865049
Charge
0
InChI
InChI=1S/C17H22ClNO5/c1-10-7-11(5-6-13(10)18)23-12-8-14(15(20)21)19(9-12)16(22)24-17(2,3)4/h5-7,12,14H,8-9H2,1-4H3,(H,20,21)/t12-,14-/m0/s1
InChIKey
OVTOIUKUJTYOAB-JSGCOSHPSA-N
Canonic Smiles
O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccc(c(c1)C)Cl)OC(C)(C)C
Isomeric Smiles
N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1cc(c(cc1)Cl)C
Calculated Properties
JChem
Acid pKa
3.785122
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7734051
LogD (pH = 7.4)
0.22081976
Log P
3.4899716
Molar Refractivity
88.4832
Polarizability
34.83115
Polar Surface Area
76.07
Rotatable Bonds
5
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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