Molecule

ID:125036

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅ClN₂O₄
Molecular Mass
262.6901
Exact Mass
262.07203465
Charge
0
InChI
InChI=1S/C10H14N2O4.ClH/c1-15-9-5-7(3-4-11)8(12(13)14)6-10(9)16-2;/h5-6H,3-4,11H2,1-2H3;1H
InChIKey
PMRHVQBSVZWULF-UHFFFAOYSA-N
Canonic Smiles
NCCc1cc(OC)c(cc1[N+](=O)[O-])OC.Cl
Isomeric Smiles
[N+](=O)(c1cc(c(cc1CCN)OC)OC)[O-].Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.9828103
LogD (pH = 7.4)
-1.1062796
Log P
1.0123171
Molar Refractivity
59.5375
Polarizability
22.411022
Polar Surface Area
90.3
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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