Molecule

ID:105305

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClIN₂O
Molecular Mass
326.56185
Exact Mass
325.96828869
Charge
0
InChI
InChI=1S/C9H11IN2O.ClH/c10-8-3-1-2-7(6-8)9(13)12-5-4-11;/h1-3,6H,4-5,11H2,(H,12,13);1H
InChIKey
KBCHLOUABHRYNA-UHFFFAOYSA-N
Canonic Smiles
NCCNC(=O)c1cccc(c1)I.Cl
Isomeric Smiles
Cl.NCCNC(=O)c1cc(I)ccc1
Calculated Properties
JChem
Acid pKa
14.66796
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.7622161
LogD (pH = 7.4)
-0.56826246
Log P
1.1795229
Molar Refractivity
61.3454
Polarizability
23.536104
Polar Surface Area
55.12
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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