Molecule

ID:59826

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂O₃
Molecular Mass
252.26468
Exact Mass
252.07864424
Charge
0
InChI
InChI=1S/C16H12O3/c1-10-14(17)8-7-12-13(9-15(18)19-16(10)12)11-5-3-2-4-6-11/h2-9,17H,1H3
InChIKey
ZRMUHRWNDDQVEX-UHFFFAOYSA-N
Canonic Smiles
O=c1cc(c2ccccc2)c2c(o1)c(C)c(cc2)O
Isomeric Smiles
c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)O
Calculated Properties
JChem
Acid pKa
8.16474
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.425481
LogD (pH = 7.4)
3.3579683
Log P
3.4264143
Molar Refractivity
82.1234
Polarizability
27.651379
Polar Surface Area
46.53
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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