Molecule

ID:132872

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄ClN₃O₅
Molecular Mass
303.69896
Exact Mass
303.06219824
Charge
0
InChI
InChI=1S/C11H13N3O5.ClH/c12-9(11(16)17)5-6-10(15)13-7-1-3-8(4-2-7)14(18)19;/h1-4,9H,5-6,12H2,(H,13,15)(H,16,17);1H
InChIKey
OJEVFSFTVARWQX-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)[N+](=O)[O-])CCC(C(=O)O)N.Cl
Isomeric Smiles
c1cc(ccc1NC(=O)CCC(C(=O)O)N)[N+](=O)[O-].Cl
Calculated Properties
JChem
Acid pKa
1.526357
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.820141
LogD (pH = 7.4)
-1.825038
Log P
-1.8201804
Molar Refractivity
66.8897
Polarizability
24.783045
Polar Surface Area
138.24
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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