Molecule

ID:4765

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉IN₂O₄
Molecular Mass
372.11533
Exact Mass
371.96070478
Charge
0
InChI
InChI=1S/C12H9IN2O4/c13-8-3-1-2-6-7(8)4-14-10(11(6)18)12(19)15-5-9(16)17/h1-4,18H,5H2,(H,15,19)(H,16,17)
InChIKey
FUMNLXHPILGSLC-UHFFFAOYSA-N
Canonic Smiles
Oc1c(ncc2c1cccc2I)C(=O)NCC(=O)O
Isomeric Smiles
c1cc(c2c(c1)c(c(nc2)C(=O)NCC(=O)O)O)I
Calculated Properties
JChem
Acid pKa
2.6660821
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.81655896
LogD (pH = 7.4)
-1.8111675
Log P
1.8227785
Molar Refractivity
75.3824
Polarizability
29.872494
Polar Surface Area
99.52
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.26
LOG S
-3.45
Solubility (Water)
1.32e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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