Molecule

ID:38981

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₆Cl₂N₂O₄
Molecular Mass
405.31604
Exact Mass
404.12696268
Charge
0
InChI
InChI=1S/C18H26Cl2N2O4/c1-18(2,3)26-17(25)21-15(16(23)24)12-13-4-6-14(7-5-13)22(10-8-19)11-9-20/h4-7,15H,8-12H2,1-3H3,(H,21,25)(H,23,24)/t15-/m0/s1
InChIKey
LHUVSBBFFSLTHN-HNNXBMFYSA-N
Canonic Smiles
ClCCN(c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)CCCl
Isomeric Smiles
c1(ccc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)N(CCCl)CCCl
Calculated Properties
JChem
Acid pKa
3.9727075
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.4634511
LogD (pH = 7.4)
0.8279611
Log P
4.006736
Molar Refractivity
103.1045
Polarizability
39.725807
Polar Surface Area
78.87
Rotatable Bonds
11
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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