Molecule

ID:88501

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₅
Molecular Mass
281.2646
Exact Mass
281.1011706
Charge
0
InChI
InChI=1S/C12H15N3O5/c1-13-9-6-5-8(15(19)20)7-10(9)14-11(16)3-2-4-12(17)18/h5-7,13H,2-4H2,1H3,(H,14,16)(H,17,18)
InChIKey
IEBOWQSCVIKQHZ-UHFFFAOYSA-N
Canonic Smiles
CNc1ccc(cc1NC(=O)CCCC(=O)O)[N+](=O)[O-]
Isomeric Smiles
OC(=O)CCCC(=O)Nc1cc(ccc1NC)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.525838
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.0741001
LogD (pH = 7.4)
-2.4744952
Log P
0.8931499
Molar Refractivity
73.9338
Polarizability
26.243752
Polar Surface Area
124.25
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation