Molecule

ID:129608

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₄N₄O₂S
Molecular Mass
468.57006
Exact Mass
468.16199703
Charge
0
InChI
InChI=1S/C27H24N4O2S/c32-22-11-12-30(15-22)14-21-17-34-27-29-25(16-31(21)27)23-7-3-4-8-24(23)28-26(33)20-10-9-18-5-1-2-6-19(18)13-20/h1-10,13,16-17,22,32H,11-12,14-15H2,(H,28,33)/t22-/m1/s1
InChIKey
MUFSINOSQBMSLE-JOCHJYFZSA-N
Canonic Smiles
O[C@@H]1CCN(C1)Cc1csc2n1cc(n2)c1ccccc1NC(=O)c1ccc2c(c1)cccc2
Isomeric Smiles
c1ccc2cc(ccc2c1)C(=O)Nc1ccccc1c1cn2c(csc2n1)CN1CC[C@H](C1)O
Calculated Properties
JChem
Acid pKa
11.068832
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.3943609
LogD (pH = 7.4)
3.1730483
Log P
3.8386
Molar Refractivity
147.5394
Polarizability
53.69242
Polar Surface Area
69.87
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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