Molecule
ID:52464
General Information
Molecular Formula
C₈H₆IN
Molecular Mass
243.04441
Exact Mass
242.9544972
Charge
0
InChI
InChI=1S/C8H6IN/c1-6-4-7(5-10)2-3-8(6)9/h2-4H,1H3
InChIKey
HLTCSOXVOUXEJH-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(c(c1)C)I
Isomeric Smiles
C(#N)c1cc(c(cc1)I)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.2717078
LogD (pH = 7.4)
3.2717078
Log P
3.2717078
Molar Refractivity
50.1833
Polarizability
19.051847
Polar Surface Area
23.79
Rotatable Bonds
0
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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