Molecule
ID:52241
General Information
Molecular Formula
C₈H₇ClIN
Molecular Mass
279.50535
Exact Mass
278.93117491
Charge
0
InChI
InChI=1S/C8H6IN.ClH/c9-7-2-1-3-8-6(7)4-5-10-8;/h1-5,10H;1H
InChIKey
AAKQZRCTBYXHBQ-UHFFFAOYSA-N
Canonic Smiles
Ic1cccc2c1cc[nH]2.Cl
Isomeric Smiles
[nH]1ccc2c(cccc12)I.Cl
Calculated Properties
JChem
Acid pKa
16.161345
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
3.0009522
LogD (pH = 7.4)
3.0009522
Log P
3.0009522
Molar Refractivity
50.507
Polarizability
20.52609
Polar Surface Area
15.79
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
No Data Available
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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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