Molecule

ID:10212

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₂
Molecular Mass
231.25052
Exact Mass
231.10077667
Charge
0
InChI
InChI=1S/C12H13N3O2/c1-16-10-7-11(17-2)15-12(14-10)8-4-3-5-9(13)6-8/h3-7H,13H2,1-2H3
InChIKey
YCGDDKMRPBCYRW-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)nc(n1)c1cccc(c1)N
Isomeric Smiles
c1c(nc(nc1OC)c1cccc(c1)N)OC
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.474576
LogD (pH = 7.4)
2.4778888
Log P
2.4779313
Molar Refractivity
76.3872
Polarizability
24.99345
Polar Surface Area
70.26
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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