Molecule

ID:85015

General Information
Structure
Molecular Formula
C₉H₁₆O
Molecular Mass
140.22274
Exact Mass
140.12011513
Charge
0
InChI
InChI=1S/C9H16O/c1-6-4-7-2-3-8(6)9(10)5-7/h6-10H,2-5H2,1H3/t6-,7?,8?,9-/m0/s1
InChIKey
OOFGEKAPKBDXES-KRTGUUSXSA-N
Canonic Smiles
C[C@H]1CC2CCC1[C@H](C2)O
Isomeric Smiles
O[C@@H]1C2[C@H](CC(C1)CC2)C
Calculated Properties
JChem
Acid pKa
19.081425
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.7559785
LogD (pH = 7.4)
1.7559786
Log P
1.7559786
Molar Refractivity
41.0421
Polarizability
16.468021
Polar Surface Area
20.23
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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
Bioactivity
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