Molecule

ID:125160

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈INO₃
Molecular Mass
411.23419
Exact Mass
411.03314144
Charge
0
InChI
InChI=1S/C17H18INO3/c1-19-5-4-17-9-2-3-12(20)16(17)22-15-13(21)7-10(18)8(14(15)17)6-11(9)19/h2-3,7,9,11-12,16,20-21H,4-6H2,1H3/t9-,11+,12-,16-,17-/m0/s1
InChIKey
YFXOJQFZAJTGHD-GLWLLPOHSA-N
Canonic Smiles
O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)c(cc1O)I
Isomeric Smiles
O[C@H]1C=C[C@H]2[C@H]3Cc4c5c(O[C@@H]1[C@@]25CCN3C)c(O)cc4I
Calculated Properties
JChem
Acid pKa
9.597792
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.15096855
LogD (pH = 7.4)
1.5759114
Log P
1.9970326
Molar Refractivity
93.4849
Polarizability
35.84436
Polar Surface Area
52.93
Rotatable Bonds
0
Lipinski's Rule of Five
true
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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