Molecule

ID:105745

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈BrClN₂O₆
Molecular Mass
449.68092
Exact Mass
448.00367599
Charge
0
InChI
InChI=1S/C16H18BrClN2O6/c1-6(22)20-13-15(24)14(23)10(5-21)26-16(13)25-9-4-19-8-3-2-7(17)12(18)11(8)9/h2-4,10,13-16,19,21,23-24H,5H2,1H3,(H,20,22)
InChIKey
SUWPNTKTZYIFQT-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(Oc2c[nH]c3c2c(Cl)c(cc3)Br)C(C(C1O)O)NC(=O)C
Isomeric Smiles
CC(=O)NC1C(O)C(O)C(CO)OC1Oc1c[nH]c2c1c(Cl)c(Br)cc2
Calculated Properties
JChem
Acid pKa
11.129693
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
0.5851354
LogD (pH = 7.4)
0.58506465
Log P
0.5851365
Molar Refractivity
94.7987
Polarizability
38.90574
Polar Surface Area
124.04
Rotatable Bonds
4
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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