Molecule

ID:127118

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃ClO₅
Molecular Mass
320.72442
Exact Mass
320.0451512
Charge
0
InChI
InChI=1S/C16H12O5.ClH/c1-20-15-4-2-9(6-13(15)19)14-5-3-11-12(18)7-10(17)8-16(11)21-14;/h2-8H,1H3,(H2-,17,18,19);1H
InChIKey
OXTYCUBGMFGOAX-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1O)c1ccc2c([o+]1)cc(cc2O)O.[Cl-]
Isomeric Smiles
COc1c(cc(cc1)c1[o+]c2cc(cc(c2cc1)O)O)O.[Cl-]
Calculated Properties
JChem
Acid pKa
6.5913744
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
3.3324842
LogD (pH = 7.4)
2.3661697
Log P
3.3664
Molar Refractivity
86.6145
Polarizability
31.648851
Polar Surface Area
83.06
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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