Molecule

ID:4029

General Information
Structure
Molecular Formula
C₁₀H₁₂O₅
Molecular Mass
212.19928
Exact Mass
212.06847348
Charge
0
InChI
InChI=1S/C10H12O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,9,11-14H,1H3/b3-2+
InChIKey
QQVLKPZAOPJJCB-NSCUHMNNSA-N
Canonic Smiles
COc1cc(/C=C/C(O)O)cc(c1O)O
Isomeric Smiles
COc1cc(cc(O)c1O)/C=C/C(O)O
Calculated Properties
JChem
Acid pKa
9.456472
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
0.6867382
LogD (pH = 7.4)
0.6830154
Log P
0.6867859
Molar Refractivity
54.6474
Polarizability
20.715752
Polar Surface Area
90.15
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.05
LOG S
-1.92
Solubility (Water)
2.54e+00 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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