Molecule

ID:4685

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀O₃
Molecular Mass
226.2274
Exact Mass
226.06299418
Charge
0
InChI
InChI=1S/C14H10O3/c15-11-3-1-9(2-4-11)14-8-10-7-12(16)5-6-13(10)17-14/h1-8,15-16H
InChIKey
SNNNDCMXZYWCCI-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)c1oc2c(c1)cc(cc2)O
Isomeric Smiles
c1cc2c(cc1O)cc(o2)c1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
9.131069
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.092364
LogD (pH = 7.4)
3.0844865
Log P
3.0924652
Molar Refractivity
63.8746
Polarizability
26.917658
Polar Surface Area
53.6
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.19
LOG S
-3.3
Solubility (Water)
1.12e-01 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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