Molecule

ID:129296

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁ClO₆
Molecular Mass
322.69724
Exact Mass
322.02441575
Charge
0
InChI
InChI=1S/C15H10O6.ClH/c16-9-2-1-7-3-12(19)15(21-13(7)6-9)8-4-10(17)14(20)11(18)5-8;/h1-6H,(H4-,16,17,18,19,20);1H
InChIKey
SSFSVCKWRJIXDS-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)O.[Cl-]
Isomeric Smiles
c1cc(cc2[o+]c(c(cc12)O)c1cc(c(c(c1)O)O)O)O.[Cl-]
Calculated Properties
JChem
Acid pKa
5.9210534
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
2.9163964
LogD (pH = 7.4)
1.592351
Log P
3.0503
Molar Refractivity
84.1131
Polarizability
30.338001
Polar Surface Area
114.29
Rotatable Bonds
1
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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Safety Information
MSDS Link
Storage Temperature
-20°C
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
German water hazard class
3