Molecule

ID:133412

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅BrClNO₅
Molecular Mass
392.6296
Exact Mass
390.98221227
Charge
0
InChI
InChI=1S/C14H15BrClNO5/c1-5-11(18)12(19)13(20)14(21-5)22-8-4-17-7-3-2-6(15)10(16)9(7)8/h2-5,11-14,17-20H,1H3/t5-,11+,12+,13-,14+/m0/s1
InChIKey
ZMYJTGDNFZJYFN-FAKBCLHFSA-N
Canonic Smiles
O[C@@H]1[C@H](O[C@H]([C@H]([C@H]1O)O)C)Oc1c[nH]c2c1c(Cl)c(cc2)Br
Isomeric Smiles
C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)Oc1c[nH]c2c1c(c(cc2)Br)Cl)O)O)O
Calculated Properties
JChem
Acid pKa
12.213252
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
1.9200816
LogD (pH = 7.4)
1.9200749
Log P
1.9200816
Molar Refractivity
82.1537
Polarizability
33.945797
Polar Surface Area
94.94
Rotatable Bonds
2
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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