Molecule

ID:116613

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₅O₂
Molecular Mass
247.25322
Exact Mass
247.10692468
Charge
0
InChI
InChI=1S/C11H13N5O2/c1-2-18-8-5-3-7(4-6-8)16-10(12)9(11(13)17)14-15-16/h3-6H,2,12H2,1H3,(H2,13,17)
InChIKey
TYJZTYUWZAAZRS-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)n1nnc(c1N)C(=O)N
Isomeric Smiles
c1(n(nnc1C(=O)N)c1ccc(cc1)OCC)N
Calculated Properties
JChem
Acid pKa
13.046324
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.0241796
LogD (pH = 7.4)
1.0241817
Log P
1.0241809
Molar Refractivity
66.6486
Polarizability
24.895527
Polar Surface Area
109.05
Rotatable Bonds
4
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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