Molecule

ID:309

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉N₅O₄
Molecular Mass
321.33176
Exact Mass
321.14370411
Charge
0
InChI
InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)
InChIKey
GGXKWVWZWMLJEH-UHFFFAOYSA-N
Canonic Smiles
CC(=O)OCC(CCn1cnc2c1nc(N)nc2)COC(=O)C
Isomeric Smiles
O(CC(CCn1c2nc(ncc2nc1)N)COC(=O)C)C(=O)C
Calculated Properties
JChem
LogD (pH = 7.4)
-0.48
LogD (pH = 5.5)
-0.55
Log P
-0.48
Rotatable Bonds
9
H Donor
1
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
4.75
Polar Surface Area
122.22
Polarizability
32.83
Molar Refractivity
81.54
LOG S
-2.14
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...