Molecule

ID:42379

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N₃O
Molecular Mass
211.21936
Exact Mass
211.07456192
Charge
0
InChI
InChI=1S/C12H9N3O/c13-7-6-10-2-4-11(5-3-10)16-12-14-8-1-9-15-12/h1-5,8-9H,6H2
InChIKey
VGLKSOKLHZULPY-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(cc1)Oc1ncccn1
Isomeric Smiles
c1(ncccn1)Oc1ccc(cc1)CC#N
Calculated Properties
JChem
Acid pKa
14.039888
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.9245045
LogD (pH = 7.4)
1.9245057
Log P
1.9245058
Molar Refractivity
59.196
Polarizability
22.393473
Polar Surface Area
58.8
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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