Molecule

ID:47569

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇ClN₂O₅
Molecular Mass
316.73748
Exact Mass
316.08259933
Charge
0
InChI
InChI=1S/C13H16N2O5.ClH/c1-8-3-4-12(11(5-8)15(17)18)20-9-6-10(14-7-9)13(16)19-2;/h3-5,9-10,14H,6-7H2,1-2H3;1H/t9-,10-;/m0./s1
InChIKey
MHCWYYNYSJVZMU-IYPAPVHQSA-N
Canonic Smiles
COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1[N+](=O)[O-])C.Cl
Isomeric Smiles
Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1[N+](=O)[O-])C
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.69971627
LogD (pH = 7.4)
1.643026
Log P
1.6886122
Molar Refractivity
70.7771
Polarizability
27.328835
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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