Molecule

ID:116643

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₅O₃
Molecular Mass
263.25262
Exact Mass
263.1018393
Charge
0
InChI
InChI=1S/C11H13N5O3/c1-18-7-4-3-6(5-8(7)19-2)16-10(12)9(11(13)17)14-15-16/h3-5H,12H2,1-2H3,(H2,13,17)
InChIKey
RVHHZHFMRMRGPE-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)n1nnc(c1N)C(=O)N
Isomeric Smiles
n1(c(c(nn1)C(=O)N)N)c1cc(c(cc1)OC)OC
Calculated Properties
JChem
Acid pKa
13.046141
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.5097004
LogD (pH = 7.4)
0.5097025
Log P
0.5097016
Molar Refractivity
68.3632
Polarizability
25.614962
Polar Surface Area
118.28
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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