Molecule

ID:76699

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉N₇O₅
Molecular Mass
401.37666
Exact Mass
401.14476674
Charge
0
InChI
InChI=1S/C17H19N7O5/c1-3-27-16(25)10-5-7-11(8-6-10)19-9-12-13(17(26)28-4-2)20-23-24(12)15-14(18)21-29-22-15/h5-8,19H,3-4,9H2,1-2H3,(H2,18,21)
InChIKey
VZALHWFVGPEZET-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(cc1)NCc1c(nnn1c1nonc1N)C(=O)OCC
Isomeric Smiles
n1c(n2c(c(nn2)C(=O)OCC)CNc2ccc(cc2)C(=O)OCC)c(no1)N
Calculated Properties
JChem
Acid pKa
12.604465
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
1.650621
LogD (pH = 7.4)
1.6506919
Log P
1.6506954
Molar Refractivity
106.3344
Polarizability
37.443027
Polar Surface Area
160.28
Rotatable Bonds
10
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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