Molecule

ID:40316

General Information
Structure
Molecular Formula
C₁₀H₁₁N₃O₂
Molecular Mass
205.21324
Exact Mass
205.08512661
Charge
0
InChI
InChI=1S/C10H11N3O2/c1-7-11-12-10(14)13(7)8-3-5-9(15-2)6-4-8/h3-6H,1-2H3,(H,12,14)
InChIKey
BCMPVLMAJYUGPT-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)n1c(C)n[nH]c1=O
Isomeric Smiles
n1(c(=O)[nH]nc1C)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
9.649306
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1640763
LogD (pH = 7.4)
1.1618495
Log P
1.1641048
Molar Refractivity
54.3031
Polarizability
20.722178
Polar Surface Area
53.93
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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