Molecule

ID:114610

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₄O₂
Molecular Mass
258.27586
Exact Mass
258.11167571
Charge
0
InChI
InChI=1S/C13H14N4O2/c1-8-5-12(14-2)17-13(15-8)16-9-3-4-10-11(6-9)19-7-18-10/h3-6H,7H2,1-2H3,(H2,14,15,16,17)
InChIKey
SSPHSMUNOMQFEC-UHFFFAOYSA-N
Canonic Smiles
CNc1nc(Nc2ccc3c(c2)OCO3)nc(c1)C
Isomeric Smiles
c1(nc(cc(n1)C)NC)Nc1cc2c(OCO2)cc1
Calculated Properties
JChem
Acid pKa
13.64861
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.78404665
LogD (pH = 7.4)
1.9004929
Log P
1.9902866
Molar Refractivity
72.0202
Polarizability
26.49396
Polar Surface Area
68.3
Rotatable Bonds
3
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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