Molecule

ID:3744

General Information
Structure
Molecular Formula
C₉H₁₁INO₃P
Molecular Mass
339.066771
Exact Mass
338.95212785
Charge
0
InChI
InChI=1S/C9H11INO3P/c10-8-3-1-7(2-4-8)5-9(12)11-6-15(13)14/h1-4,15H,5-6H2,(H,11,12)(H,13,14)
InChIKey
NJMHQBSYSLWOQF-UHFFFAOYSA-N
Canonic Smiles
O=C(Cc1ccc(cc1)I)NCP(=O)O
Isomeric Smiles
P(=O)(O)CNC(=O)Cc1ccc(I)cc1
Calculated Properties
JChem
Acid pKa
1.9331075
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.96002704
LogD (pH = 7.4)
-0.9807295
Log P
1.2828
Molar Refractivity
66.1785
Polarizability
26.161987
Polar Surface Area
66.4
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.55
LOG S
-3.55
Solubility (Water)
9.48e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation