Molecule

ID:126285

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₁N₃OS
Molecular Mass
409.58744
Exact Mass
409.21878363
Charge
0
InChI
InChI=1S/C24H31N3OS/c1-3-7-22(28)19-10-11-24-21(18-19)27(20-8-4-5-9-23(20)29-24)13-6-12-26-16-14-25(2)15-17-26/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3
InChIKey
DVLBYTMYSMAKHP-UHFFFAOYSA-N
Canonic Smiles
CCCC(=O)c1ccc2c(c1)N(CCCN1CCN(CC1)C)c1c(S2)cccc1
Isomeric Smiles
O=C(c1cc2N(c3c(Sc2cc1)cccc3)CCCN1CCN(C)CC1)CCC
Calculated Properties
JChem
Acid pKa
17.293278
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.7930839
LogD (pH = 7.4)
3.5665257
Log P
4.4808273
Molar Refractivity
124.6323
Polarizability
47.870163
Polar Surface Area
26.79
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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