Molecule

ID:102449

General Information
Structure
Molecular Formula
C₁₉H₁₉N₇O₆
Molecular Mass
441.39746
Exact Mass
441.13968136
Charge
0
InChI
InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)
InChIKey
OVBPIULPVIDEAO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)nc([nH]2)N
Isomeric Smiles
Nc1nc(=O)c2c([nH]1)ncc(CNc1ccc(cc1)C(=O)NC(CCC(=O)O)C(=O)O)n2
Calculated Properties
JChem
Acid pKa
3.3738735
H Acceptors
12
H Donor
6
LogD (pH = 5.5)
-3.942573
LogD (pH = 7.4)
-7.1207414
Log P
-0.68224925
Molar Refractivity
111.0112
Polarizability
40.461403
Polar Surface Area
208.99
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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