Molecule

ID:29701

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O
Molecular Mass
215.25112
Exact Mass
215.10586205
Charge
0
InChI
InChI=1S/C12H13N3O/c1-8-7-9(2)15-12(14-8)16-11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3
InChIKey
TWQPYTHNDVDCLI-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)Oc1nc(C)cc(n1)C
Isomeric Smiles
Nc1ccc(cc1)Oc1nc(cc(n1)C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6528827
LogD (pH = 7.4)
1.6624991
Log P
1.662623
Molar Refractivity
62.7925
Polarizability
23.538256
Polar Surface Area
61.03
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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