Molecule

ID:116125

General Information
Structure
Molecular Formula
C₁₂H₁₂N₄O₂
Molecular Mass
244.24928
Exact Mass
244.09602564
Charge
0
InChI
InChI=1S/C12H12N4O2/c13-12-15-14-11(18-12)8-6-10(17)16(7-8)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,13,15)
InChIKey
SPHFRCNQQCHGFF-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(CN1c1ccccc1)c1nnc(o1)N
Isomeric Smiles
N1(C(=O)CC(c2oc(nn2)N)C1)c1ccccc1
Calculated Properties
JChem
Acid pKa
11.599837
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.16290316
LogD (pH = 7.4)
-0.16292855
Log P
-0.16290277
Molar Refractivity
65.9724
Polarizability
24.054537
Polar Surface Area
85.25
Rotatable Bonds
2
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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