Molecule

ID:47575

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClN₂O₅
Molecular Mass
302.7109
Exact Mass
302.06694927
Charge
0
InChI
InChI=1S/C12H14N2O5.ClH/c1-18-12(15)9-6-8(7-13-9)19-11-5-3-2-4-10(11)14(16)17;/h2-5,8-9,13H,6-7H2,1H3;1H/t8-,9-;/m0./s1
InChIKey
UNUHVSIRQCADQI-OZZZDHQUSA-N
Canonic Smiles
COC(=O)[C@H]1NC[C@H](C1)Oc1ccccc1[N+](=O)[O-].Cl
Isomeric Smiles
Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccccc1[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.19704401
LogD (pH = 7.4)
1.1307908
Log P
1.1751908
Molar Refractivity
65.7359
Polarizability
25.576424
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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