Molecule

ID:32166

General Information
Structure
Molecular Formula
C₇H₉IN₂S
Molecular Mass
280.12923
Exact Mass
279.9531173
Charge
0
InChI
InChI=1S/C7H8N2S.HI/c1-10-7(8)6-2-4-9-5-3-6;/h2-5,8H,1H3;1H
InChIKey
CDHPZLSIZALDRX-UHFFFAOYSA-N
Canonic Smiles
CSC(=N)c1ccncc1.I
Isomeric Smiles
c1cc(ccn1)C(=N)SC.I
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.20972212
LogD (pH = 7.4)
1.4293983
Log P
1.5263413
Molar Refractivity
54.6941
Polarizability
16.910616
Polar Surface Area
36.74
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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