Molecule

ID:47520

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄Cl₂N₂O₅
Molecular Mass
337.15596
Exact Mass
336.02797692
Charge
0
InChI
InChI=1S/C12H13ClN2O5.ClH/c1-19-12(16)9-5-8(6-14-9)20-11-3-2-7(13)4-10(11)15(17)18;/h2-4,8-9,14H,5-6H2,1H3;1H/t8-,9-;/m0./s1
InChIKey
XPGFLTLETWVTOY-OZZZDHQUSA-N
Canonic Smiles
COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1[N+](=O)[O-])Cl.Cl
Isomeric Smiles
Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1[N+](=O)[O-])Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.8059907
LogD (pH = 7.4)
1.7353677
Log P
1.7792355
Molar Refractivity
70.5407
Polarizability
27.521353
Polar Surface Area
93.38
Rotatable Bonds
5
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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