Molecule

ID:76720

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₀INO₄
Molecular Mass
407.15937
Exact Mass
406.96545581
Charge
0
InChI
InChI=1S/C16H10INO4/c17-13-6-5-9(7-12(13)16(21)22)8-18-14(19)10-3-1-2-4-11(10)15(18)20/h1-7H,8H2,(H,21,22)
InChIKey
ACTDNBXJSIGMGN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(ccc1I)CN1C(=O)c2c(C1=O)cccc2
Isomeric Smiles
N1(C(=O)c2c(cccc2)C1=O)Cc1ccc(c(c1)C(=O)O)I
Calculated Properties
JChem
Acid pKa
3.2545311
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0021855
LogD (pH = 7.4)
-0.20724176
Log P
3.2280996
Molar Refractivity
89.4428
Polarizability
33.1792
Polar Surface Area
74.68
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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