Molecule

ID:124088

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆IN₃O₂
Molecular Mass
325.14671
Exact Mass
325.02872477
Charge
0
InChI
InChI=1S/C9H15N3O2.HI/c1-8-3-6-12(11-8)7-5-10-4-2-9(13)14;/h3,6,10H,2,4-5,7H2,1H3,(H,13,14);1H
InChIKey
ZDXGJPLAURMDTO-UHFFFAOYSA-N
Canonic Smiles
Cc1ccn(n1)CCNCCC(=O)O.I
Isomeric Smiles
n1n(ccc1C)CCNCCC(=O)O.I
Calculated Properties
JChem
Acid pKa
3.436889
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.5916862
LogD (pH = 7.4)
-2.5898974
Log P
-2.5890265
Molar Refractivity
63.0613
Polarizability
20.098326
Polar Surface Area
67.15
Rotatable Bonds
6
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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