Molecule

ID:132561

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₈ClIN₄O₂
Molecular Mass
578.87289
Exact Mass
578.09455184
Charge
0
InChI
InChI=1S/C25H27IN4O2.ClH/c1-32-23-7-3-2-6-22(23)29-17-14-28(15-18-29)16-19-30(24-8-4-5-13-27-24)25(31)20-9-11-21(26)12-10-20;/h2-13H,14-19H2,1H3;1H
InChIKey
PBPBIDMIRMWUCI-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1N1CCN(CC1)CCN(C(=O)c1ccc(cc1)I)c1ccccn1.Cl
Isomeric Smiles
COc1ccccc1N1CCN(CC1)CCN(c1ccccn1)C(=O)c1ccc(cc1)I.Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.658087
LogD (pH = 7.4)
4.7633657
Log P
4.8341393
Molar Refractivity
137.2574
Polarizability
52.124153
Polar Surface Area
48.91
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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