Molecule

ID:116205

General Information
Structure
MolImage
Molecular Formula
C₉H₇IN₂S
Molecular Mass
302.13475
Exact Mass
301.93746723
Charge
0
InChI
InChI=1S/C9H7IN2S/c10-7-3-1-6(2-4-7)8-5-13-9(11)12-8/h1-5H,(H2,11,12)
InChIKey
CBCNLOOXYGEQQZ-UHFFFAOYSA-N
Canonic Smiles
Ic1ccc(cc1)c1csc(n1)N
Isomeric Smiles
n1c(scc1c1ccc(cc1)I)N
Calculated Properties
JChem
Acid pKa
16.703001
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4339056
LogD (pH = 7.4)
3.4491842
Log P
3.4493828
Molar Refractivity
63.5668
Polarizability
25.25103
Polar Surface Area
38.91
Rotatable Bonds
1
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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