Molecule

ID:3765

General Information
Structure
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Molecular Formula
C₆H₇NO
Molecular Mass
109.12588
Exact Mass
109.05276385
Charge
0
InChI
InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2
InChIKey
MVQVNTPHUGQQHK-UHFFFAOYSA-N
Canonic Smiles
OCc1cccnc1
Isomeric Smiles
OCc1cccnc1
Calculated Properties
JChem
LogD (pH = 7.4)
-0.01
LogD (pH = 5.5)
-0.07
Log P
-0.01
Rotatable Bonds
1
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
4.73
Polar Surface Area
33.12
Polarizability
11.23
Molar Refractivity
30.72
LOG S
0.31
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
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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