Molecule

ID:79882

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₈INO
Molecular Mass
377.30409
Exact Mass
377.12156252
Charge
0
InChI
InChI=1S/C16H28NO.HI/c1-17(2,3)5-4-15(18)16-9-12-6-13(10-16)8-14(7-12)11-16;/h12-14H,4-11H2,1-3H3;1H/q+1;/p-1
InChIKey
PTYWAGMAZMNFOM-UHFFFAOYSA-M
Canonic Smiles
O=C(C12CC3CC(C2)CC(C1)C3)CC[N+](C)(C)C.[I-]
Isomeric Smiles
[N+](CCC(=O)C12CC3CC(C1)CC(C2)C3)(C)(C)C.[I-]
Calculated Properties
JChem
Acid pKa
17.275362
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
-1.3244236
LogD (pH = 7.4)
-1.3244236
Log P
-1.3244236
Molar Refractivity
85.9814
Polarizability
29.552406
Polar Surface Area
17.07
Rotatable Bonds
4
Lipinski's Rule of Five
true
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
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References
Bioactivity
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