Molecule

ID:38951

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇I₂NO₅
Molecular Mass
533.09742
Exact Mass
532.91961865
Charge
0
InChI
InChI=1S/C14H17I2NO5/c1-14(2,3)22-13(21)17-10(12(19)20)6-7-4-8(15)11(18)9(16)5-7/h4-5,10,18H,6H2,1-3H3,(H,17,21)(H,19,20)/t10-/m1/s1
InChIKey
CTUIJSMDTYBOLW-SNVBAGLBSA-N
Canonic Smiles
OC(=O)[C@@H](Cc1cc(I)c(c(c1)I)O)NC(=O)OC(C)(C)C
Isomeric Smiles
c1(c(cc(cc1I)C[C@H](C(=O)O)NC(=O)OC(C)(C)C)I)O
Calculated Properties
JChem
Acid pKa
2.5140283
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.2394027
LogD (pH = 7.4)
0.23891538
Log P
4.1240363
Molar Refractivity
98.6952
Polarizability
38.89552
Polar Surface Area
95.86
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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