Molecule

ID:2952

General Information
Structure
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Molecular Formula
C₆H₆O
Molecular Mass
94.11124
Exact Mass
94.04186481
Charge
0
InChI
InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
InChIKey
ISWSIDIOOBJBQZ-UHFFFAOYSA-N
Canonic Smiles
Oc1ccccc1
Isomeric Smiles
Oc1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
1.67
LogD (pH = 5.5)
1.67
Log P
1.67
Rotatable Bonds
0
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
10.02
Polar Surface Area
20.23
Polarizability
9.81
Molar Refractivity
28.04
LOG S
-0.90
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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