Molecule

ID:4350

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)22-14-13(21)12(20)11(19)8(4-18)23-14/h1-3,8,11-14,17-21H,4H2/t8-,11-,12+,13+,14+/m1/s1
InChIKey
OPIFSICVWOWJMJ-HAAGFXOZSA-N
Canonic Smiles
OC[C@H]1O[C@H](Oc2c[nH]c3c2c(Cl)c(cc3)Br)[C@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
OC[C@H]1O[C@H](Oc2c[nH]c3c2c(Cl)c(Br)cc3)[C@@H](O)[C@@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
12.199782
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
0.8731716
LogD (pH = 7.4)
0.87316483
Log P
0.8731717
Molar Refractivity
83.6974
Polarizability
34.64774
Polar Surface Area
115.17
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.18
LOG S
-2.38
Solubility (Water)
1.72e+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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