Molecule

ID:115331

General Information
Structure
Molecular Formula
C₁₆H₁₅N₃O₂
Molecular Mass
281.3092
Exact Mass
281.11642674
Charge
0
InChI
InChI=1S/C16H15N3O2/c1-10-9-13(16(20)21-3)14-11(2)18-19(15(14)17-10)12-7-5-4-6-8-12/h4-9H,1-3H3
InChIKey
QJQMDWMUJAWJQP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(C)nc2c1c(C)nn2c1ccccc1
Isomeric Smiles
c12n(nc(c1c(C(=O)OC)cc(n2)C)C)c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.4939072
LogD (pH = 7.4)
2.4939487
Log P
2.4939492
Molar Refractivity
79.7514
Polarizability
31.309181
Polar Surface Area
57.01
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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