Molecule

ID:3317

General Information
Structure
Molecular Formula
C₉H₁₀INO₂
Molecular Mass
291.08567
Exact Mass
290.97562657
Charge
0
InChI
InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
InChIKey
PZNQZSRPDOEBMS-QMMMGPOBSA-N
Canonic Smiles
N[C@H](C(=O)O)Cc1ccc(cc1)I
Isomeric Smiles
N[C@@H](Cc1ccc(cc1)I)C(=O)O
Calculated Properties
JChem
Acid pKa
1.2738992
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.25604302
LogD (pH = 7.4)
-0.2596922
Log P
-0.2560572
Molar Refractivity
58.4788
Polarizability
23.104242
Polar Surface Area
63.32
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.25
LOG S
-3.03
Solubility (Water)
2.74e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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