Molecule

ID:62950

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₈Cl₂N₂O₄
Molecular Mass
407.33192
Exact Mass
406.14261275
Charge
0
InChI
InChI=1S/C18H26N2O4.2ClH/c1-18(2,3)24-17(23)20-11-9-13(10-12-20)15-6-4-5-14(19-15)7-8-16(21)22;;/h4-6,13H,7-12H2,1-3H3,(H,21,22);2*1H
InChIKey
SVHABWDCWUMVBM-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(CC1)c1cccc(n1)CCC(=O)O)OC(C)(C)C.Cl.Cl
Isomeric Smiles
C(=O)(N1CCC(c2nc(CCC(=O)O)ccc2)CC1)OC(C)(C)C.Cl.Cl
Calculated Properties
JChem
Acid pKa
3.5277483
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.9439782
LogD (pH = 7.4)
-0.7534387
Log P
1.645043
Molar Refractivity
89.4041
Polarizability
35.07832
Polar Surface Area
79.73
Rotatable Bonds
6
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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