Molecule

ID:65679

General Information
Structure
Molecular Formula
C₁₄H₉IN₂O₃S
Molecular Mass
412.20233
Exact Mass
411.93786116
Charge
0
InChI
InChI=1S/C14H9IN2O3S/c15-11-6-10-7-12(9-18)17(14(10)16-8-11)21(19,20)13-4-2-1-3-5-13/h1-9H
InChIKey
NMGZJUFXXKNVDW-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc2c(n1S(=O)(=O)c1ccccc1)ncc(c2)I
Isomeric Smiles
c1(cnc2c(c1)cc(n2S(=O)(=O)c1ccccc1)C=O)I
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.7126193
LogD (pH = 7.4)
2.7126193
Log P
2.7126193
Molar Refractivity
87.7845
Polarizability
34.776875
Polar Surface Area
69.03
Rotatable Bonds
2
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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