Molecule

ID:81427

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClINS
Molecular Mass
313.58623
Exact Mass
312.91889597
Charge
0
InChI
InChI=1S/C8H8ClNS.HI/c1-11-8(10)6-2-4-7(9)5-3-6;/h2-5,10H,1H3;1H
InChIKey
UTRNBKCBLLUBPH-UHFFFAOYSA-N
Canonic Smiles
CSC(=N)c1ccc(cc1)Cl.I
Isomeric Smiles
N=C(c1ccc(cc1)Cl)SC.I
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.253405
LogD (pH = 7.4)
3.2894092
Log P
3.3480585
Molar Refractivity
61.6558
Polarizability
19.670158
Polar Surface Area
23.85
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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