Molecule

ID:105536

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₉ClN₂O₄
Molecular Mass
372.88686
Exact Mass
372.1815851
Charge
0
InChI
InChI=1S/C18H28N2O4.ClH/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3;/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23);1H
InChIKey
KTUFKADDDORSSI-UHFFFAOYSA-N
Canonic Smiles
CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O.Cl
Isomeric Smiles
Cl.CCCC(=O)Nc1cc(C(=O)C)c(OCC(O)CNC(C)C)cc1
Calculated Properties
JChem
LogD (pH = 7.4)
-0.68
LogD (pH = 5.5)
-1.66
Log P
1.53
Rotatable Bonds
10
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
9.65
Polar Surface Area
87.66
Polarizability
38.42
Molar Refractivity
94.87
LOG S
-3.13
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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