Molecule

ID:122011

General Information
Structure
Molecular Formula
C₁₈H₁₉N₃O₂
Molecular Mass
309.36236
Exact Mass
309.14772686
Charge
0
InChI
InChI=1S/C18H19N3O2/c1-11-15(12-8-6-5-7-9-12)16-19-13(17(22)23)10-14(18(2,3)4)21(16)20-11/h5-10H,1-4H3,(H,22,23)
InChIKey
YXFLGSIULFLCCX-UHFFFAOYSA-N
Canonic Smiles
Cc1nn2c(c1c1ccccc1)nc(cc2C(C)(C)C)C(=O)O
Isomeric Smiles
c12n(nc(c1c1ccccc1)C)c(cc(n2)C(=O)O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
3.342574
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.77648
LogD (pH = 7.4)
0.5183686
Log P
3.741399
Molar Refractivity
98.9289
Polarizability
34.724655
Polar Surface Area
67.49
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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