Molecule

ID:36610

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉IN₂O₂S₂
Molecular Mass
392.23583
Exact Mass
391.91501754
Charge
0
InChI
InChI=1S/C11H9IN2O2S2/c12-6-1-3-7(4-2-6)13-9(15)5-8-10(16)14-11(17)18-8/h1-4,8H,5H2,(H,13,15)(H,14,16,17)
InChIKey
KFCPXRMMBMSBSN-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)I)CC1SC(=NC1=O)S
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1ccc(I)cc1)S
Calculated Properties
JChem
Acid pKa
5.930175
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.7677355
LogD (pH = 7.4)
1.902218
Log P
2.8934495
Molar Refractivity
84.1574
Polarizability
32.224262
Polar Surface Area
58.53
Rotatable Bonds
3
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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