Molecule

ID:131682

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂BrClNNaO₇
Molecular Mass
444.59435
Exact Mass
442.93833569
Charge
0
InChI
InChI=1S/C14H13BrClNO7.Na/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);/q;+1/p-1/t9-,10-,11+,12-,14+;/m0./s1
InChIKey
IBLSVGDGSKUDCT-CYRSAHDMSA-M
Canonic Smiles
[O-]C(=O)[C@H]1O[C@@H](Oc2c[nH]c3c2c(Cl)c(cc3)Br)[C@@H]([C@H]([C@@H]1O)O)O.[Na+]
Isomeric Smiles
c1cc(c(c2c1[nH]cc2O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O)Cl)Br.[Na+]
Calculated Properties
JChem
Acid pKa
2.9452777
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-1.3187351
LogD (pH = 7.4)
-2.2872984
Log P
1.1934463
Molar Refractivity
94.4019
Polarizability
34.548016
Polar Surface Area
135.07
Rotatable Bonds
3
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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