Molecule

ID:46784

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁ClINO
Molecular Mass
381.68011
Exact Mass
381.03563998
Charge
0
InChI
InChI=1S/C14H20INO.ClH/c15-14-5-3-13(4-6-14)11-17-9-7-12-2-1-8-16-10-12;/h3-6,12,16H,1-2,7-11H2;1H
InChIKey
CRPGUGYSFMQIFD-UHFFFAOYSA-N
Canonic Smiles
Ic1ccc(cc1)COCCC1CCCNC1.Cl
Isomeric Smiles
N1CC(CCOCc2ccc(I)cc2)CCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.09257225
LogD (pH = 7.4)
0.46861514
Log P
3.3268945
Molar Refractivity
80.563
Polarizability
31.553432
Polar Surface Area
21.26
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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