Molecule

ID:4847

General Information
Structure
Molecular Formula
C₁₈H₂₄O₃
Molecular Mass
288.38136
Exact Mass
288.17254463
Charge
0
InChI
InChI=1S/C18H24O3/c1-11-8-12(2)18(9-19)10-21-17(16(11)13(18)3)14-4-6-15(20)7-5-14/h4-8,12-13,16-17,19-20H,9-10H2,1-3H3/t12-,13-,16+,17+,18-/m0/s1
InChIKey
DTZWKYVREFMAJA-QXWBOSQLSA-N
Canonic Smiles
OC[C@]12CO[C@H]([C@@H]([C@@H]2C)C(=C[C@@H]1C)C)c1ccc(cc1)O
Isomeric Smiles
C[C@H]1[C@H]2C(=C[C@H](C)[C@]1(CO)CO[C@H]2c1ccc(O)cc1)C
Calculated Properties
JChem
Acid pKa
9.471963
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.7190404
LogD (pH = 7.4)
2.7154436
Log P
2.7190864
Molar Refractivity
83.8288
Polarizability
32.63736
Polar Surface Area
49.69
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.52
LOG S
-3.76
Solubility (Water)
5.03e-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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