Molecule

ID:105749

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅BrClNO₆
Molecular Mass
408.629
Exact Mass
406.97712689
Charge
0
InChI
InChI=1S/C14H15BrClNO6/c15-6-1-5-8(2-7(6)16)17-3-9(5)22-14-13(21)12(20)11(19)10(4-18)23-14/h1-3,10-14,17-21H,4H2/t10-,11+,12+,13-,14+/m1/s1
InChIKey
CHRVKCMQIZYLNM-HTOAHKCRSA-N
Canonic Smiles
OC[C@H]1O[C@H](Oc2c[nH]c3c2cc(Br)c(c3)Cl)[C@@H]([C@H]([C@H]1O)O)O
Isomeric Smiles
OC[C@H]1O[C@H](Oc2c[nH]c3cc(c(Br)cc23)Cl)[C@H](O)[C@@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
12.199709
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
34.63629
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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