Molecule

ID:2612

General Information
Structure
MolImage
Molecular Formula
C₁₉H₃₀O₂
Molecular Mass
290.4403
Exact Mass
290.2245802
Charge
0
InChI
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3
InChIKey
NVKAWKQGWWIWPM-UHFFFAOYSA-N
Canonic Smiles
O=C1CCC2(C(C1)CCC1C2CCC2(C1CCC2O)C)C
Isomeric Smiles
CC12CCC3C(CCC4CC(=O)CCC34C)C1CCC2O
Calculated Properties
JChem
Acid pKa
19.377705
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4112575
LogD (pH = 7.4)
3.4112577
Log P
3.4112577
Molar Refractivity
83.6031
Polarizability
33.49998
Polar Surface Area
37.3
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.37
LOG S
-4.46
Solubility (Water)
9.98e-03 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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