Molecule

ID:5123

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆O₃
Molecular Mass
280.31784
Exact Mass
280.10994437
Charge
0
InChI
InChI=1S/C18H16O3/c19-15-9-14-13(17(20)18(15)21)8-7-11-6-5-10-3-1-2-4-12(10)16(11)14/h1-8,15,17-21H,9H2/t15-,17-,18-/m1/s1
InChIKey
WCUHTHVUZQCBTI-KBAYOESNSA-N
Canonic Smiles
O[C@@H]1Cc2c([C@H]([C@@H]1O)O)ccc1c2c2ccccc2cc1
Isomeric Smiles
C1[C@@H](O)[C@@H](O)[C@H](O)c2ccc3ccc4ccccc4c3c12
Calculated Properties
JChem
Acid pKa
12.875923
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.0238352
LogD (pH = 7.4)
2.0238338
Log P
2.0238352
Molar Refractivity
80.6791
Polarizability
33.817787
Polar Surface Area
60.69
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.95
LOG S
-3.62
Solubility (Water)
6.74e-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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