Molecule

ID:103978

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇N₃O₅
Molecular Mass
319.31258
Exact Mass
319.11682066
Charge
0
InChI
InChI=1S/C11H13N3O.C4H4O4/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10;5-3(6)1-2-4(7)8/h1-2,5-6,14H,3-4,12H2,(H2,13,15);1-2H,(H,5,6)(H,7,8)
InChIKey
PZQZSWAOVAMBQM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/C(=O)O.NCCc1c[nH]c2c1cc(cc2)C(=O)N
Isomeric Smiles
NCCc1c[nH]c2c1cc(cc2)C(=O)N.OC(=O)/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
14.5323925
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
-2.6677732
LogD (pH = 7.4)
-1.895607
Log P
0.33707774
Molar Refractivity
59.4513
Polarizability
23.50574
Polar Surface Area
84.9
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
References
Bioactivity
Navigation