Molecule

ID:3208

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀O
Molecular Mass
110.1537
Exact Mass
110.07316494
Charge
0
InChI
InChI=1S/C7H10O/c8-7-4-5-1-2-6(7)3-5/h5-6H,1-4H2/t5-,6+/m1/s1
InChIKey
KPMKEVXVVHNIEY-RITPCOANSA-N
Canonic Smiles
O=C1C[C@H]2C[C@@H]1CC2
Isomeric Smiles
O=C1C[C@@H]2CC[C@H]1C2
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.4099051
LogD (pH = 7.4)
1.4099051
Log P
1.4099051
Molar Refractivity
30.9673
Polarizability
12.236553
Polar Surface Area
17.07
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.4
LOG S
-1.11
Solubility (Water)
8.51e+00 g/l
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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