Molecule

ID:31883

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₂
Molecular Mass
219.23982
Exact Mass
219.10077667
Charge
0
InChI
InChI=1S/C11H13N3O2/c1-3-10-13-14-11(16-10)7-4-5-9(15-2)8(12)6-7/h4-6H,3,12H2,1-2H3
InChIKey
FMJNFZPZRITRIX-UHFFFAOYSA-N
Canonic Smiles
CCc1nnc(o1)c1ccc(c(c1)N)OC
Isomeric Smiles
n1c(oc(n1)CC)c1cc(c(cc1)OC)N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8146364
LogD (pH = 7.4)
0.8164362
Log P
0.8164591
Molar Refractivity
72.3164
Polarizability
22.984112
Polar Surface Area
74.17
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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