Molecule

ID:129007

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅N₃O₅
Molecular Mass
329.3074
Exact Mass
329.1011706
Charge
0
InChI
InChI=1S/C16H15N3O5/c1-4-24-16(21)14-18-13-9(15(20)19-14)5-8-6-11(22-2)12(23-3)7-10(8)17-13/h5-7H,4H2,1-3H3,(H,17,18,19,20)
InChIKey
KIDJDJMACBOHKQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nc(=O)c2c([nH]1)nc1c(c2)cc(c(c1)OC)OC
Isomeric Smiles
O=C(OCC)c1nc(=O)c2cc3cc(OC)c(OC)cc3nc2[nH]1
Calculated Properties
JChem
Acid pKa
5.2147284
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
1.981404
LogD (pH = 7.4)
1.1697079
Log P
2.4234505
Molar Refractivity
85.4303
Polarizability
33.16894
Polar Surface Area
99.11
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