Molecule

ID:6340

General Information
Structure
Molecular Formula
C₁₈H₁₈O₃
Molecular Mass
282.33372
Exact Mass
282.12559444
Charge
0
InChI
InChI=1S/C18H18O3/c19-12-9-7-11(8-10-12)18-14-4-1-3-13(14)17-15(20)5-2-6-16(17)21-18/h2,5-10,13-14,18-20H,1,3-4H2/t13-,14+,18+/m1/s1
InChIKey
FSYFYSFYUHBIHE-GLJUWKHASA-N
Canonic Smiles
Oc1ccc(cc1)[C@@H]1Oc2cccc(c2[C@H]2[C@@H]1CCC2)O
Isomeric Smiles
c12c(O)cccc1O[C@H]([C@@H]1[C@H]2CCC1)c1ccc(O)cc1
Calculated Properties
JChem
Acid pKa
9.352741
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.1099153
LogD (pH = 7.4)
4.1051793
Log P
4.109976
Molar Refractivity
80.4954
Polarizability
31.314676
Polar Surface Area
49.69
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.77
LOG S
-4.1
Solubility (Water)
2.26e-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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