Molecule

ID:81328

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅IN₂O
Molecular Mass
294.13267
Exact Mass
294.02291111
Charge
0
InChI
InChI=1S/C9H14N2O.HI/c1-11(2,3)7-8-9(12)5-4-6-10-8;/h4-6H,7H2,1-3H3;1H
InChIKey
PPCMHGSOCQSSGI-UHFFFAOYSA-N
Canonic Smiles
Oc1cccnc1C[N+](C)(C)C.[I-]
Isomeric Smiles
[N+](Cc1ncccc1O)(C)(C)C.[I-]
Calculated Properties
JChem
Acid pKa
7.9656034
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-3.3079402
LogD (pH = 7.4)
-1.7381237
Log P
-3.68746
Molar Refractivity
59.8161
Polarizability
18.85437
Polar Surface Area
33.12
Rotatable Bonds
2
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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