Molecule

ID:4688

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅IN₂O₂
Molecular Mass
406.21767
Exact Mass
406.01782573
Charge
0
InChI
InChI=1S/C17H15IN2O2/c1-3-14-11(2)20-17(21)15(18)16(14)22-13-8-4-6-12(10-13)7-5-9-19/h4-8,10H,3H2,1-2H3,(H,20,21)/b7-5+
InChIKey
XMFUXIRAVPMVRS-FNORWQNLSA-N
Canonic Smiles
N#C/C=C/c1cccc(c1)Oc1c(CC)c(C)[nH]c(=O)c1I
Isomeric Smiles
O(c1c(I)c(=O)[nH]c(C)c1CC)c1cccc(c1)/C=C/C#N
Calculated Properties
JChem
Acid pKa
10.344249
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.6848395
LogD (pH = 7.4)
3.6844077
Log P
3.684845
Molar Refractivity
98.2298
Polarizability
35.882076
Polar Surface Area
62.12
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.97
LOG S
-4.37
Solubility (Water)
1.74e-02 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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