Molecule

ID:70083

General Information
Structure
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Molecular Formula
C₇H₉NO
Molecular Mass
123.15246
Exact Mass
123.06841391
Charge
0
InChI
InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3
InChIKey
VMPITZXILSNTON-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1N
Isomeric Smiles
Nc1c(cccc1)OC
Calculated Properties
JChem
LogD (pH = 7.4)
0.99
LogD (pH = 5.5)
0.95
Log P
0.99
Rotatable Bonds
1
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
4.42
Polar Surface Area
35.25
Polarizability
13.13
Molar Refractivity
37.22
LOG S
-1.20
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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