Molecule

ID:102124

General Information
Structure
Molecular Formula
C₁₀H₁₂N₄O₃
Molecular Mass
236.22728
Exact Mass
236.09094026
Charge
0
InChI
InChI=1S/C10H12N4O3/c1-14-4-9(16)5-2-6(12-13-10(11)17)8(15)3-7(5)14/h2-3,9,16H,4H2,1H3,(H3,11,13,17)
InChIKey
XSXCZNVKFKNLPR-UHFFFAOYSA-N
Canonic Smiles
NC(=O)N/N=C/1\C=C2C(O)CN(C2=CC1=O)C
Isomeric Smiles
CN1CC(O)C2=C/C(=N\NC(=O)N)/C(=O)C=C12
Calculated Properties
JChem
Acid pKa
11.640178
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.2986517
LogD (pH = 7.4)
-1.2244635
Log P
-1.2234083
Molar Refractivity
62.1557
Polarizability
22.227823
Polar Surface Area
108.02
Rotatable Bonds
1
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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