Molecule

ID:1093

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₄N₁₀O₄
Molecular Mass
420.42636
Exact Mass
420.1981993
Charge
0
InChI
InChI=1S/2C7H8N4O2.C2H8N2/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h2*3H,1-2H3,(H,8,9);1-4H2
InChIKey
FQPFAHBPWDRTLU-UHFFFAOYSA-N
Canonic Smiles
Cn1c(=O)n(C)c2c(c1=O)[nH]cn2.Cn1c(=O)n(C)c2c(c1=O)[nH]cn2.NCCN
Isomeric Smiles
O=c1n(c(=O)n(c2nc[nH]c12)C)C.O=c1n(c(=O)n(c2nc[nH]c12)C)C.NCCN
Calculated Properties
JChem
LogD (pH = 7.4)
-0.89
LogD (pH = 5.5)
-0.77
Log P
-0.77
Rotatable Bonds
1
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
7.82
Polar Surface Area
69.30
Polarizability
16.86
Molar Refractivity
44.93
LOG S
-0.96
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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