Molecule

ID:68346

General Information
Structure
MolImage
Molecular Formula
C₈H₇IN₄S
Molecular Mass
318.13745
Exact Mass
317.94361524
Charge
0
InChI
InChI=1S/C8H7IN4S/c1-14-8-10-3-2-6(12-8)5-4-11-13-7(5)9/h2-4H,1H3,(H,11,13)
InChIKey
XBRURAHDFBJPMJ-UHFFFAOYSA-N
Canonic Smiles
CSc1nccc(n1)c1c[nH]nc1I
Isomeric Smiles
c1(nc(ccn1)c1c(n[nH]c1)I)SC
Calculated Properties
JChem
Acid pKa
13.00784
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.65549
LogD (pH = 7.4)
2.6555288
Log P
2.6555305
Molar Refractivity
66.9494
Polarizability
26.432993
Polar Surface Area
54.46
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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