Molecule

ID:130404

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₄ClN₃OS
Molecular Mass
401.95276
Exact Mass
401.13286108
Charge
0
InChI
InChI=1S/C21H24ClN3OS/c22-16-6-7-20-18(14-16)25(17-4-1-2-5-19(17)27-20)11-3-10-24-12-8-15(9-13-24)21(23)26/h1-2,4-7,14-15H,3,8-13H2,(H2,23,26)
InChIKey
OSJJYEUEJRVVOD-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)N(CCCN1CCC(CC1)C(=O)N)c1c(S2)cccc1
Isomeric Smiles
c1ccc2c(c1)N(CCCN1CCC(CC1)C(=O)N)c1cc(ccc1S2)Cl
Calculated Properties
JChem
Acid pKa
16.291576
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.75710744
LogD (pH = 7.4)
2.4542305
Log P
3.8011682
Molar Refractivity
113.9604
Polarizability
43.80684
Polar Surface Area
49.57
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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