Molecule

ID:128285

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO
Molecular Mass
137.17904
Exact Mass
137.08406398
Charge
0
InChI
InChI=1S/C8H11NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5,9H2
InChIKey
GHFGJTVYMNRGBY-UHFFFAOYSA-N
Canonic Smiles
NCCc1cccc(c1)O
Isomeric Smiles
Oc1cc(ccc1)CCN
Calculated Properties
JChem
LogD (pH = 7.4)
-0.92
LogD (pH = 5.5)
-1.90
Log P
0.52
Rotatable Bonds
2
H Donor
2
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
9.25
Polar Surface Area
46.25
Polarizability
15.28
Molar Refractivity
41.27
LOG S
-0.64
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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