Molecule
ID:52132
General Information
Molecular Formula
C₇H₇IN₂S
Molecular Mass
278.11335
Exact Mass
277.93746723
Charge
0
InChI
InChI=1S/C7H7IN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)
InChIKey
USIFVFMNOLGPNL-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Nc1ccc(cc1)I
Isomeric Smiles
N(C(=S)N)c1ccc(cc1)I
Calculated Properties
JChem
Acid pKa
9.565961
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
2.696189
LogD (pH = 7.4)
2.6934187
Log P
2.6962247
Molar Refractivity
60.9511
Polarizability
22.948116
Polar Surface Area
38.05
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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