Molecule

ID:61032

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₅O₂
Molecular Mass
261.2798
Exact Mass
261.12257475
Charge
0
InChI
InChI=1S/C12H15N5O2/c1-4-19-12(18)11-9(6-8-16(2)3)17-10(14-15-11)5-7-13-17/h5-8H,4H2,1-3H3/b8-6+
InChIKey
MCIUELUWDLMDEO-SOFGYWHQSA-N
Canonic Smiles
CCOC(=O)c1nnc2n(c1/C=C/N(C)C)ncc2
Isomeric Smiles
c1(c(nnc2n1ncc2)C(=O)OCC)/C=C/N(C)C
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
-0.6534356
LogD (pH = 7.4)
0.40224817
Log P
0.46407604
Molar Refractivity
83.3071
Polarizability
26.17102
Polar Surface Area
72.62
Rotatable Bonds
5
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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