Molecule

ID:21266

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₀ClNO₅
Molecular Mass
423.9303
Exact Mass
423.18125075
Charge
0
InChI
InChI=1S/C22H30ClNO5/c1-22(2,3)29-21(27)24-13-16(12-18(24)20(25)26)28-19-10-9-15(23)11-17(19)14-7-5-4-6-8-14/h9-11,14,16,18H,4-8,12-13H2,1-3H3,(H,25,26)/t16-,18-/m0/s1
InChIKey
BDYJGGSJTQZJEK-WMZOPIPTSA-N
Canonic Smiles
Clc1ccc(c(c1)C1CCCCC1)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
Isomeric Smiles
N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1c(cc(cc1)Cl)C1CCCCC1
Calculated Properties
JChem
Acid pKa
3.7702978
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.3606522
LogD (pH = 7.4)
1.8157681
Log P
5.0915394
Molar Refractivity
109.6336
Polarizability
43.266285
Polar Surface Area
76.07
Rotatable Bonds
6
Lipinski's Rule of Five
false
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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