Molecule

ID:76867

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO
Molecular Mass
123.15246
Exact Mass
123.06841391
Charge
0
InChI
InChI=1S/C7H9NO/c9-6-3-7-1-4-8-5-2-7/h1-2,4-5,9H,3,6H2
InChIKey
DWPYQDGDWBKJQL-UHFFFAOYSA-N
Canonic Smiles
OCCc1ccncc1
Isomeric Smiles
n1ccc(cc1)CCO
Calculated Properties
JChem
Acid pKa
15.833904
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.033285733
LogD (pH = 7.4)
0.2724095
Log P
0.27688482
Molar Refractivity
35.472
Polarizability
13.648953
Polar Surface Area
33.12
Rotatable Bonds
2
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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