Molecule

ID:3388

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O
Molecular Mass
112.16958
Exact Mass
112.088815
Charge
0
InChI
InChI=1S/C7H12O/c1-6(5-8)4-7-2-3-7/h5-7H,2-4H2,1H3/t6-/m1/s1
InChIKey
NOQCSSAEKDLHCI-ZCFIWIBFSA-N
Canonic Smiles
O=C[C@@H](CC1CC1)C
Isomeric Smiles
C[C@H](CC1CC1)C=O
Calculated Properties
JChem
Acid pKa
15.890605
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.5739907
LogD (pH = 7.4)
1.5739907
Log P
1.5739907
Molar Refractivity
32.8681
Polarizability
12.9650955
Polar Surface Area
17.07
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.29
LOG S
-1.75
Solubility (Water)
1.98e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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