Molecule

ID:45092

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀INO
Molecular Mass
275.08627
Exact Mass
274.98071195
Charge
0
InChI
InChI=1S/C9H10INO/c1-5-3-7(10)4-8(6(2)12)9(5)11/h3-4H,11H2,1-2H3
InChIKey
CMTQUQVDGXZSQS-UHFFFAOYSA-N
Canonic Smiles
Ic1cc(C)c(c(c1)C(=O)C)N
Isomeric Smiles
c1(c(c(cc(c1)I)C)N)C(=O)C
Calculated Properties
JChem
Acid pKa
16.155798
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7942188
LogD (pH = 7.4)
2.7943318
Log P
2.7943332
Molar Refractivity
59.5649
Polarizability
22.126762
Polar Surface Area
43.09
Rotatable Bonds
1
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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