Molecule

ID:4582

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆IO₆P
Molecular Mass
426.140771
Exact Mass
425.97292286
Charge
0
InChI
InChI=1S/C13H16IO6P/c14-11-4-1-9(2-5-11)7-21(19,20)8-10(13(17)18)3-6-12(15)16/h1-2,4-5,10H,3,6-8H2,(H,15,16)(H,17,18)(H,19,20)/t10-/m1/s1
InChIKey
PPTCQJLGUKWAEP-SNVBAGLBSA-N
Canonic Smiles
OC(=O)CC[C@@H](C(=O)O)C[P@](=O)(Cc1ccc(cc1)I)O
Isomeric Smiles
O=C(O)CC[C@@H](C(=O)O)C[P@@](=O)(O)Cc1ccc(cc1)I
Calculated Properties
JChem
Acid pKa
1.8249744
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-3.6322358
LogD (pH = 7.4)
-7.004905
Log P
1.6077
Molar Refractivity
85.1339
Polarizability
33.483253
Polar Surface Area
111.9
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.33
LOG S
-2.71
Solubility (Water)
8.27e-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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