Molecule
ID:79780
General Information
Molecular Formula
C₇H₈O
Molecular Mass
108.13782
Exact Mass
108.05751488
Charge
0
InChI
InChI=1S/C7H8O/c8-7-3-1-4-5(2-3)6(4)7/h3-6H,1-2H2
InChIKey
ITDQUAQMICQLER-UHFFFAOYSA-N
Canonic Smiles
O=C1C2CC3C1C3C2
Isomeric Smiles
O=C1C2C3C2CC1C3
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
0.88704723
LogD (pH = 7.4)
0.88704723
Log P
0.88704723
Molar Refractivity
29.0862
Polarizability
11.512165
Polar Surface Area
17.07
Rotatable Bonds
0
Lipinski's Rule of Five
true
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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