Molecule

ID:77441

General Information
Structure
Molecular Formula
C₁₂H₁₃N₃O
Molecular Mass
215.25112
Exact Mass
215.10586205
Charge
0
InChI
InChI=1S/C12H13N3O/c1-9-7-14-8-12(15-9)16-11-4-2-10(6-13)3-5-11/h2-5,7-8H,6,13H2,1H3
InChIKey
JNWHMYUBZLJKJT-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(cc1)Oc1cncc(n1)C
Isomeric Smiles
O(c1nc(cnc1)C)c1ccc(cc1)CN
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.094748
LogD (pH = 7.4)
-1.1295497
Log P
0.8897843
Molar Refractivity
61.3634
Polarizability
23.99665
Polar Surface Area
61.03
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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