Molecule

ID:122493

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₃O₂
Molecular Mass
241.24534
Exact Mass
241.08512661
Charge
0
InChI
InChI=1S/C13H11N3O2/c1-17-10-5-4-8(7-9(10)14)13-16-12-11(18-13)3-2-6-15-12/h2-7H,14H2,1H3
InChIKey
BQYWCWWCDXAMOP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1N)c1nc2c(o1)cccn2
Isomeric Smiles
n1c(oc2c1nccc2)c1cc(c(cc1)OC)N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4628929
LogD (pH = 7.4)
1.4653393
Log P
1.4653705
Molar Refractivity
78.4042
Polarizability
26.200594
Polar Surface Area
74.17
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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