Molecule

ID:87964

General Information
Structure
MolImage
Molecular Formula
C₂₆H₃₈Cl₂N₂O₅
Molecular Mass
529.49632
Exact Mass
528.21577769
Charge
0
InChI
InChI=1S/2C13H17NO2.2ClH.H2O/c2*15-13(16)12-6-4-5-11(9-12)10-14-7-2-1-3-8-14;;;/h2*4-6,9H,1-3,7-8,10H2,(H,15,16);2*1H;1H2
InChIKey
HTWIFQGKFFGIFX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)CN1CCCCC1.OC(=O)c1cccc(c1)CN1CCCCC1.O.Cl.Cl
Isomeric Smiles
N1(Cc2cccc(c2)C(=O)O)CCCCC1.N1(Cc2cccc(c2)C(=O)O)CCCCC1.Cl.Cl.O
Calculated Properties
JChem
Acid pKa
3.4781854
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.30900154
LogD (pH = 7.4)
-0.31568623
Log P
-0.30695197
Molar Refractivity
63.9989
Polarizability
24.491907
Polar Surface Area
40.54
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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