Molecule

ID:60752

General Information
Structure
Molecular Formula
C₁₆H₁₇N₃O₃
Molecular Mass
299.32448
Exact Mass
299.12699142
Charge
0
InChI
InChI=1S/C16H17N3O3/c1-21-14-4-3-9(7-15(14)22-2)10-5-12-11(13(20)6-10)8-18-16(17)19-12/h3-4,7-8,10H,5-6H2,1-2H3,(H2,17,18,19)
InChIKey
GUJOSGLEORDKLF-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)C1CC(=O)c2c(C1)nc(nc2)N
Isomeric Smiles
c12c(nc(nc2)N)CC(CC1=O)c1cc(c(cc1)OC)OC
Calculated Properties
JChem
Acid pKa
15.4992695
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.1867366
LogD (pH = 7.4)
1.1868691
Log P
1.1868709
Molar Refractivity
82.7836
Polarizability
31.018316
Polar Surface Area
87.33
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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