Molecule

ID:54811

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₆N₆O₆
Molecular Mass
434.44634
Exact Mass
434.19138258
Charge
0
InChI
InChI=1S/C13H21N5O4.C6H5NO2/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2;8-6(9)5-2-1-3-7-4-5/h8-9,19-20H,4-7H2,1-3H3;1-4H,(H,8,9)
InChIKey
GEPMAHVDJHFBJI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccnc1.OCCN(CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)O)C
Isomeric Smiles
c12c(c(=O)n(c(=O)n1C)C)n(cn2)CC(CN(CCO)C)O.C(=O)(c1cnccc1)O
Calculated Properties
JChem
Acid pKa
14.381209
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-4.9701657
LogD (pH = 7.4)
-3.3160055
Log P
-1.847438
Molar Refractivity
80.1051
Polarizability
29.86431
Polar Surface Area
102.14
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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