Molecule

ID:39700

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄O₂
Molecular Mass
232.23858
Exact Mass
232.09602564
Charge
0
InChI
InChI=1S/C11H12N4O2/c12-9(13)8-6-15(11(17)14-10(8)16)7-4-2-1-3-5-7/h1-5,8H,6H2,(H3,12,13)(H,14,16,17)
InChIKey
IXWAAVOKADHTFP-UHFFFAOYSA-N
Canonic Smiles
NC(=N)C1CN(C(=O)NC1=O)c1ccccc1
Isomeric Smiles
N1C(=O)N(CC(C1=O)C(=N)N)c1ccccc1
Calculated Properties
JChem
Acid pKa
11.203949
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.7487357
LogD (pH = 7.4)
-2.6949077
Log P
-0.78992534
Molar Refractivity
71.1278
Polarizability
23.117365
Polar Surface Area
99.28
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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