Molecule

ID:2984

General Information
Structure
Molecular Formula
C₆H₆N₄O₃
Molecular Mass
182.13684
Exact Mass
182.04399007
Charge
0
InChI
InChI=1S/C6H6N4O3/c1-10-3-2(7-6(10)13)4(11)9-5(12)8-3/h1H3,(H,7,13)(H2,8,9,11,12)
InChIKey
XJEJWDFDVPDMAS-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c(=O)c2c([nH]1)n(C)c(=O)[nH]2
Isomeric Smiles
Cn1c(=O)[nH]c2c1[nH]c(=O)[nH]c2=O
Calculated Properties
JChem
Acid pKa
7.6313496
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.3235375
LogD (pH = 7.4)
-1.5083357
Log P
-1.3205168
Molar Refractivity
50.5253
Polarizability
15.11369
Polar Surface Area
90.54
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.05
LOG S
-1.7
Solubility (Water)
3.60e+00 g/l
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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