Molecule

ID:127249

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O
Molecular Mass
112.16958
Exact Mass
112.088815
Charge
0
InChI
InChI=1S/C7H12O/c8-7-4-5-1-2-6(7)3-5/h5-8H,1-4H2/t5-,6+,7+/m0/s1
InChIKey
ZQTYQMYDIHMKQB-RRKCRQDMSA-N
Canonic Smiles
O[C@@H]1C[C@@H]2C[C@H]1CC2
Isomeric Smiles
O[C@@H]1C[C@H]2CC[C@@H]1C2
Calculated Properties
JChem
Acid pKa
18.503485
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.0243908
LogD (pH = 7.4)
1.0243908
Log P
1.0243908
Molar Refractivity
31.8925
Polarizability
12.7828245
Polar Surface Area
20.23
Rotatable Bonds
0
Lipinski's Rule of Five
true
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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