Molecule

ID:103049

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇N₃O₅
Molecular Mass
331.32328
Exact Mass
331.11682066
Charge
0
InChI
InChI=1S/C16H17N3O5/c20-9-12-11(21)8-14(24-12)19-7-6-13(18-16(19)23)17-15(22)10-4-2-1-3-5-10/h1-7,11-12,14,20-21H,8-9H2,(H,17,18,22,23)
InChIKey
MPSJHJFNKMUKCN-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(CC1O)n1ccc(nc1=O)NC(=O)c1ccccc1
Isomeric Smiles
OCC1OC(CC1O)n1ccc(NC(=O)c2ccccc2)nc1=O
Calculated Properties
JChem
Acid pKa
12.894345
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-0.111263245
LogD (pH = 7.4)
-0.11126439
Log P
-0.11126314
Molar Refractivity
83.1484
Polarizability
32.015003
Polar Surface Area
111.46
Rotatable Bonds
4
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