Molecule

ID:47570

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)11-6-10(7-13-11)19-9-4-2-8(3-5-9)14(16)17;/h2-5,10-11,13H,6-7H2,1H3;1H/t10-,11-;/m0./s1
InChIKey
PPFZDQYFHKPECA-ACMTZBLWSA-N
Canonic Smiles
COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1)[N+](=O)[O-].Cl
Isomeric Smiles
Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.14285663
LogD (pH = 7.4)
1.1245334
Log P
1.1751908
Molar Refractivity
65.7359
Polarizability
25.57306
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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