Molecule

ID:129252

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂I₃NO₄
Molecular Mass
650.97349
Exact Mass
650.79005187
Charge
0
InChI
InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1
InChIKey
HZCBWYNLGPIQRK-LBPRGKRZSA-N
Canonic Smiles
OC(=O)[C@H](Cc1ccc(c(c1)I)Oc1cc(I)c(c(c1)I)O)N
Isomeric Smiles
c1cc(c(cc1C[C@@H](C(=O)O)N)I)Oc1cc(c(c(c1)I)O)I
Calculated Properties
JChem
Acid pKa
0.7172853
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.79367
LogD (pH = 7.4)
2.5180905
Log P
2.7982569
Molar Refractivity
113.4255
Polarizability
44.901867
Polar Surface Area
92.78
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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