Molecule

ID:88015

General Information
Structure
Molecular Formula
C₁₄H₁₄IN
Molecular Mass
323.17213
Exact Mass
323.01709745
Charge
0
InChI
InChI=1S/C14H14IN/c1-16(14-5-3-2-4-6-14)11-12-7-9-13(15)10-8-12/h2-10H,11H2,1H3
InChIKey
VHJFOMHXRYUZPP-UHFFFAOYSA-N
Canonic Smiles
Ic1ccc(cc1)CN(c1ccccc1)C
Isomeric Smiles
N(c1ccccc1)(Cc1ccc(cc1)I)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.726779
LogD (pH = 7.4)
4.7346067
Log P
4.7347074
Molar Refractivity
78.4617
Polarizability
29.701399
Polar Surface Area
3.24
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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