Molecule

ID:130196

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃BrClNO₇
Molecular Mass
422.61252
Exact Mass
420.95639144
Charge
0
InChI
InChI=1S/C14H13BrClNO7/c15-4-1-2-5-7(8(4)16)6(3-17-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14,17-20H,(H,21,22)/t9-,10-,11+,12-,14+/m0/s1
InChIKey
DHJFFLKPAYHPHU-BYNIDDHOSA-N
Canonic Smiles
OC(=O)[C@H]1O[C@@H](Oc2c[nH]c3c2c(Cl)c(cc3)Br)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
Brc1ccc2c(c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c[nH]2)c1Cl
Calculated Properties
JChem
Acid pKa
2.9452777
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-1.3187351
LogD (pH = 7.4)
-2.2872984
Log P
1.1934463
Molar Refractivity
83.5648
Polarizability
34.665928
Polar Surface Area
132.24
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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