Molecule

ID:105057

General Information
Structure
MolImage
Molecular Formula
C₃₃H₄₀ClN₃
Molecular Mass
514.1438
Exact Mass
513.29107598
Charge
0
InChI
InChI=1S/C33H39N3.ClH/c1-6-34-32-24-23-31(29-13-11-12-14-30(29)32)33(25-15-19-27(20-16-25)35(7-2)8-3)26-17-21-28(22-18-26)36(9-4)10-5;/h11-24H,6-10H2,1-5H3;1H
InChIKey
ROVRRJSRRSGUOL-UHFFFAOYSA-N
Canonic Smiles
CCNc1ccc(c2c1cccc2)/C(=C\1/C=CC(=[N+](CC)CC)C=C1)/c1ccc(cc1)N(CC)CC.[Cl-]
Isomeric Smiles
[Cl-].CCNc1c2ccccc2c(cc1)/C(=C/1\C=CC(=[N+](CC)CC)C=C1)/c1ccc(cc1)N(CC)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2773552
LogD (pH = 7.4)
3.5295763
Log P
3.533762
Molar Refractivity
181.9623
Polarizability
60.865074
Polar Surface Area
18.28
Rotatable Bonds
9
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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