Molecule

ID:4290

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₃N₃O₃S₂
Molecular Mass
487.67782
Exact Mass
487.19633393
Charge
0
InChI
InChI=1S/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(H2,26,29)/b9-7+,10-8+,12-11+,22-13+/t17-,18+,21-/m0/s1
InChIKey
XKTFQMCPGMTBMD-FYHMSGCOSA-N
Canonic Smiles
CO[C@H]([C@H](/C(=C\C(=O)N)/OC)C)/C=C/c1csc(n1)c1csc(n1)[C@H](/C=C/C=C/C(C)C)C
Isomeric Smiles
CO[C@@H](/C=C/c1csc(n1)c1csc(n1)[C@@H](C)/C=C/C=C/C(C)C)[C@@H](C)/C(=C\C(=O)N)/OC
Calculated Properties
JChem
LogD (pH = 7.4)
4.96
LogD (pH = 5.5)
4.96
Log P
4.96
Rotatable Bonds
12
H Donor
1
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
0.97
Polar Surface Area
87.33
Polarizability
55.02
Molar Refractivity
149.97
LOG S
-5.88
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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