Molecule

ID:5570

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₉IN₂
Molecular Mass
414.28273
Exact Mass
414.05929662
Charge
0
InChI
InChI=1S/C20H19IN2/c21-15-7-5-6-14(12-15)13-22-20-16-8-1-3-10-18(16)23-19-11-4-2-9-17(19)20/h1,3,5-8,10,12H,2,4,9,11,13H2,(H,22,23)
InChIKey
ZUCWQTWGZGIYPV-UHFFFAOYSA-N
Canonic Smiles
Ic1cccc(c1)CNc1c2CCCCc2nc2c1cccc2
Isomeric Smiles
C1CCCc2c(c3ccccc3nc12)NCc1cc(I)ccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.7870886
LogD (pH = 7.4)
4.2599072
Log P
5.5832663
Molar Refractivity
105.2066
Polarizability
40.8913
Polar Surface Area
24.92
Rotatable Bonds
3
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.91
LOG S
-5.85
Solubility (Water)
5.87e-04 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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