Molecule

ID:76001

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O
Molecular Mass
201.22454
Exact Mass
201.09021199
Charge
0
InChI
InChI=1S/C11H11N3O/c1-8-6-13-7-11(14-8)15-10-4-2-3-9(12)5-10/h2-7H,12H2,1H3
InChIKey
ZFDWDKWQAXTCSU-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)Oc1cncc(n1)C
Isomeric Smiles
Nc1cc(ccc1)Oc1nc(cnc1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9310902
LogD (pH = 7.4)
0.9350393
Log P
0.9350899
Molar Refractivity
57.5904
Polarizability
21.771788
Polar Surface Area
61.03
Rotatable Bonds
2
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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