Molecule

ID:2836

General Information
Structure
Molecular Formula
C₉H₇IN₂S
Molecular Mass
302.13475
Exact Mass
301.93746723
Charge
0
InChI
InChI=1S/C9H7IN2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H3,11,12)
InChIKey
YERQOXAYAFWFEJ-UHFFFAOYSA-N
Canonic Smiles
NC(=N)c1sc2c(c1)c(I)ccc2
Isomeric Smiles
C(=N)(c1sc2c(c1)c(ccc2)I)N
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.49855214
LogD (pH = 7.4)
1.6385013
Log P
2.8311229
Molar Refractivity
74.2172
Polarizability
25.270153
Polar Surface Area
49.87
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.25
LOG S
-4.36
Solubility (Water)
1.48e-02 g/l
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
References
Bioactivity
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