Molecule

ID:104708

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₇ClN₂S₂
Molecular Mass
407.03548
Exact Mass
406.13041855
Charge
0
InChI
InChI=1S/C21H26N2S2.ClH/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23;/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3;1H
InChIKey
NZFNXWQNBYZDAQ-UHFFFAOYSA-N
Canonic Smiles
CSc1ccc2c(c1)N(CCC1CCCCN1C)c1c(S2)cccc1.Cl
Isomeric Smiles
Cl.CSc1ccc2Sc3c(cccc3)N(CCC3CCCCN3C)c2c1
Calculated Properties
JChem
LogD (pH = 7.4)
3.93
LogD (pH = 5.5)
2.31
Log P
5.47
Rotatable Bonds
4
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
false
Acid pKa
8.93
Polar Surface Area
6.48
Polarizability
42.83
Molar Refractivity
113.52
LOG S
-5.17
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
References
Bioactivity
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