Molecule

ID:105507

General Information
Structure
MolImage
Molecular Formula
C₂₉H₄₂Cl₂N₂O₄
Molecular Mass
553.56078
Exact Mass
552.25216319
Charge
0
InChI
InChI=1S/C29H40N2O4.2ClH/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24;;/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3;2*1H
InChIKey
JROGBPMEKVAPEH-UHFFFAOYSA-N
Canonic Smiles
CCC1CN2CCc3c(C2CC1CC1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC.Cl.Cl
Isomeric Smiles
Cl.Cl.CCC1CN2CCc3c(cc(OC)c(OC)c3)C2CC1CC1NCCc2c1cc(OC)c(OC)c2
Calculated Properties
JChem
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.1466281
LogD (pH = 7.4)
1.8145052
Log P
4.488257
Molar Refractivity
139.7507
Polarizability
54.64073
Polar Surface Area
52.19
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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