Molecule

ID:48279

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃O₅
Molecular Mass
295.29118
Exact Mass
295.11682066
Charge
0
InChI
InChI=1S/C13H17N3O5/c17-8-7-14-3-5-15(6-4-14)11-2-1-10(13(18)19)9-12(11)16(20)21/h1-2,9,17H,3-8H2,(H,18,19)
InChIKey
BOURMTXDVRABCW-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(=O)O
Isomeric Smiles
c1([N+](=O)[O-])c(N2CCN(CC2)CCO)ccc(c1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.1469007
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-1.6363672
LogD (pH = 7.4)
-2.0188336
Log P
-1.6451045
Molar Refractivity
77.4099
Polarizability
28.24452
Polar Surface Area
109.83
Rotatable Bonds
5
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
暂无数据
点击上传数据
References
Bioactivity
Navigation