Molecule

ID:4830

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀O₂
Molecular Mass
256.3395
Exact Mass
256.14632988
Charge
0
InChI
InChI=1S/C17H20O2/c1-2-3-5-8-14-11-12-17(16(18)13-14)19-15-9-6-4-7-10-15/h4,6-7,9-13,18H,2-3,5,8H2,1H3
InChIKey
OJLYTHOKCYLPMA-UHFFFAOYSA-N
Canonic Smiles
CCCCCc1ccc(c(c1)O)Oc1ccccc1
Isomeric Smiles
Oc1c(Oc2ccccc2)ccc(c1)CCCCC
Calculated Properties
JChem
Acid pKa
8.531248
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
5.4612627
LogD (pH = 7.4)
5.43091
Log P
5.4616637
Molar Refractivity
77.7249
Polarizability
30.418795
Polar Surface Area
29.46
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.59
LOG S
-4.37
Solubility (Water)
1.09e-02 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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