Molecule

ID:64959

General Information
Structure
MolImage
Molecular Formula
C₈H₅IN₂S
Molecular Mass
288.10817
Exact Mass
287.92181717
Charge
0
InChI
InChI=1S/C8H5IN2S/c9-7-5-11-8(12-7)6-2-1-3-10-4-6/h1-5H
InChIKey
XVVFOUKAALHWGR-UHFFFAOYSA-N
Canonic Smiles
Ic1cnc(s1)c1cccnc1
Isomeric Smiles
s1c(cnc1c1cccnc1)I
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.522308
LogD (pH = 7.4)
2.5339262
Log P
2.534077
Molar Refractivity
66.7335
Polarizability
22.725883
Polar Surface Area
25.78
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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