Molecule

ID:90309

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄O
Molecular Mass
138.20686
Exact Mass
138.10446507
Charge
0
InChI
InChI=1S/C9H14O/c1-9(2)6-3-4-8(10)7(9)5-6/h6-7H,3-5H2,1-2H3
InChIKey
XZFDKWMYCUEKSS-UHFFFAOYSA-N
Canonic Smiles
O=C1CC[C@H]2C[C@H]1C2(C)C
Isomeric Smiles
O=C1[C@H]2C[C@@H](C2(C)C)CC1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.9969712
LogD (pH = 7.4)
1.9969712
Log P
1.9969712
Molar Refractivity
39.991
Polarizability
15.920088
Polar Surface Area
17.07
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
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Molecule Details
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References
Bioactivity
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