Molecule

ID:121657

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₄O₂
Molecular Mass
260.29174
Exact Mass
260.12732577
Charge
0
InChI
InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)
InChIKey
LDBTVAXGKYIFHO-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)Cc1cnc(nc1N)N
Isomeric Smiles
n1c(c(cnc1N)Cc1cc(c(cc1)OC)OC)N
Calculated Properties
JChem
LogD (pH = 7.4)
1.25
LogD (pH = 5.5)
0.18
Log P
1.44
Rotatable Bonds
4
H Donor
2
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
7.16
Polar Surface Area
96.28
Polarizability
26.99
Molar Refractivity
75.05
LOG S
-2.80
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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