Molecule

ID:82069

General Information
Structure
MolImage
Molecular Formula
C₁₁H₂₂I₂N₂O
Molecular Mass
452.11412
Exact Mass
451.98215933
Charge
0
InChI
InChI=1S/C11H22IN2O.HI/c1-11(15)7-10(8-12)14(9-11)5-3-13(2)4-6-14;/h10,15H,3-9H2,1-2H3;1H/q+1;/p-1
InChIKey
DLACHOBYIFMIJV-UHFFFAOYSA-M
Canonic Smiles
ICC1CC(C[N+]21CCN(CC2)C)(C)O.[I-]
Isomeric Smiles
[N+]12(C(CC(C1)(O)C)CI)CCN(CC2)C.[I-]
Calculated Properties
JChem
Acid pKa
13.180294
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-4.7312255
LogD (pH = 7.4)
-3.501764
Log P
-3.4022486
Molar Refractivity
82.8486
Polarizability
28.121485
Polar Surface Area
23.47
Rotatable Bonds
1
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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