Molecule

ID:4526

General Information
Structure
Molecular Formula
C₁₉H₂₂O₂
Molecular Mass
282.37678
Exact Mass
282.16197994
Charge
0
InChI
InChI=1S/C19H22O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h3-6,11,17,20-21H,7-10H2,1-2H3/t17-,18-,19+/m0/s1
InChIKey
FQMQOMRDADWGJJ-GBESFXJTSA-N
Canonic Smiles
Oc1ccc2c(c1)ccc1c2CC[C@]2([C@H]1CC[C@@]2(C)O)C
Isomeric Smiles
C[C@]12CCc3c4ccc(O)cc4ccc3[C@@H]1CC[C@@]2(C)O
Calculated Properties
JChem
Acid pKa
9.785355
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.016083
LogD (pH = 7.4)
4.0143313
Log P
4.016105
Molar Refractivity
84.4961
Polarizability
34.059166
Polar Surface Area
40.46
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.54
LOG S
-5.11
Solubility (Water)
2.18e-03 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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