Molecule

ID:11833

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
InChIKey
OPIFSICVWOWJMJ-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(Oc2c[nH]c3c2c(Cl)c(cc3)Br)C(C(C1O)O)O
Isomeric Smiles
C1(C(C(C(C(O1)Oc1c[nH]c2c1c(c(cc2)Br)Cl)O)O)O)CO
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
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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