Molecule

ID:111149

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₄O₆
Molecular Mass
376.3639
Exact Mass
376.13828438
Charge
0
InChI
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)
InChIKey
AUNGANRZJHBGPY-UHFFFAOYSA-N
Canonic Smiles
OCC(C(C(Cn1c2cc(C)c(cc2nc2c1nc(=O)[nH]c2=O)C)O)O)O
Isomeric Smiles
Cc1cc2c(cc1C)n(CC(O)C(O)C(O)CO)c1nc(=O)[nH]c(=O)c1n2
Calculated Properties
JChem
Acid pKa
6.9699397
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-0.9308543
LogD (pH = 7.4)
-1.4706613
Log P
-0.91654027
Molar Refractivity
96.2684
Polarizability
35.49111
Polar Surface Area
155.05
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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