Molecule

ID:102943

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅BrClNO₆
Molecular Mass
408.629
Exact Mass
406.97712689
Charge
0
InChI
InChI=1S/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-13-12(20)11(19)8(4-18)23-14(13)21/h1-3,8,11-14,17-21H,4H2/t8-,11+,12+,13-,14-/m1/s1
InChIKey
VZOXHVJNVDRQFH-AEOCFKNESA-N
Canonic Smiles
OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O)Oc1c[nH]c2c1c(Cl)c(cc2)Br
Isomeric Smiles
O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Oc1c[nH]c2ccc(Br)c(Cl)c12
Calculated Properties
JChem
Acid pKa
11.307585
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
0.87317103
LogD (pH = 7.4)
0.87311804
Log P
0.8731717
Molar Refractivity
83.697395
Polarizability
34.64843
Polar Surface Area
115.17
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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