Molecule

ID:102400

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₄O₄
Molecular Mass
252.22668
Exact Mass
252.08585488
Charge
0
InChI
InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)
InChIKey
VGONTNSXDCQUGY-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(CC1O)n1cnc2c1nc[nH]c2=O
Isomeric Smiles
OCC1OC(CC1O)n1cnc2c1nc[nH]c2=O
Calculated Properties
JChem
Acid pKa
8.934634
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.5780466
LogD (pH = 7.4)
-1.5889554
Log P
-1.5778999
Molar Refractivity
59.8211
Polarizability
22.45079
Polar Surface Area
108.97
Rotatable Bonds
2
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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