Molecule

ID:92953

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₂
Molecular Mass
217.22394
Exact Mass
217.08512661
Charge
0
InChI
InChI=1S/C11H11N3O2/c1-16-11(15)10-4-2-3-9(5-10)6-14-8-12-7-13-14/h2-5,7-8H,6H2,1H3
InChIKey
VVXFDHSFRDDURK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cccc(c1)Cn1cncn1
Isomeric Smiles
n1cncn1Cc1cccc(c1)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4423138
LogD (pH = 7.4)
1.4425335
Log P
1.4425364
Molar Refractivity
70.7734
Polarizability
22.048197
Polar Surface Area
57.01
Rotatable Bonds
4
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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