Molecule

ID:127261

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈O₄
Molecular Mass
298.33312
Exact Mass
298.12050906
Charge
0
InChI
InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m0/s1
InChIKey
HVDGDHBAMCBBLR-WMLDXEAASA-N
Canonic Smiles
Oc1cccc(c1)C[C@H]1C(=O)OC[C@@H]1Cc1cccc(c1)O
Isomeric Smiles
C1[C@@H]([C@H](C(=O)O1)Cc1cc(ccc1)O)Cc1cc(ccc1)O
Calculated Properties
JChem
Acid pKa
9.163039
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.6070313
LogD (pH = 7.4)
3.5997064
Log P
3.607125
Molar Refractivity
82.708
Polarizability
32.213398
Polar Surface Area
66.76
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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