Molecule

ID:64121

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₇IN₂
Molecular Mass
436.28825
Exact Mass
436.04364655
Charge
0
InChI
InChI=1S/C22H17IN2/c23-21-16-25(17-24-21)22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H
InChIKey
DXJZJYPLPZEYBH-UHFFFAOYSA-N
Canonic Smiles
Ic1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1
Isomeric Smiles
n1(cnc(c1)I)C(c1ccccc1)(c1ccccc1)c1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
6.146044
LogD (pH = 7.4)
6.1962466
Log P
6.196939
Molar Refractivity
112.0303
Polarizability
42.68043
Polar Surface Area
17.82
Rotatable Bonds
4
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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