Molecule

ID:36108

General Information
Structure
MolImage
Molecular Formula
C₂₄H₁₉N₃O₂S₂
Molecular Mass
445.55656
Exact Mass
445.09186886
Charge
0
InChI
InChI=1S/C24H19N3O2S2/c1-14-2-11-20-19(12-14)26-23(31-20)15-3-7-17(8-4-15)27-22(28)13-21(24(27)29)30-18-9-5-16(25)6-10-18/h2-12,21H,13,25H2,1H3
InChIKey
QZDLMIRUNBRTEU-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)SC1CC(=O)N(C1=O)c1ccc(cc1)c1sc2c(n1)cc(cc2)C
Isomeric Smiles
N1(C(=O)CC(C1=O)Sc1ccc(N)cc1)c1ccc(c2sc3c(n2)cc(cc3)C)cc1
Calculated Properties
JChem
Acid pKa
10.997673
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.811518
LogD (pH = 7.4)
4.8308396
Log P
4.831202
Molar Refractivity
134.911
Polarizability
49.344845
Polar Surface Area
76.29
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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