Molecule

ID:635

General Information
Structure
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Molecular Formula
C₂₀H₂₈O₂
Molecular Mass
300.43512
Exact Mass
300.20893014
Charge
0
InChI
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)
InChIKey
SHGAZHPCJJPHSC-UHFFFAOYSA-N
Canonic Smiles
CC(=CC=CC(=CC(=O)O)C)C=CC1=C(C)CCCC1(C)C
Isomeric Smiles
OC(=O)C=C(C=CC=C(C=CC1=C(CCCC1(C)C)C)C)C
Calculated Properties
JChem
Acid pKa
4.996648
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.392896
LogD (pH = 7.4)
2.6406298
Log P
5.0143676
Molar Refractivity
97.7908
Polarizability
36.17498
Polar Surface Area
37.3
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.66
LOG S
-4.8
Solubility (Water)
4.77e-03 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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