Molecule

ID:36171

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₂
Molecular Mass
205.21324
Exact Mass
205.08512661
Charge
0
InChI
InChI=1S/C10H11N3O2/c14-6-5-11-13-9-7-3-1-2-4-8(7)12-10(9)15/h1-4,11,14H,5-6H2,(H,12,13,15)
InChIKey
YDWZRIFCEPGCJG-UHFFFAOYSA-N
Canonic Smiles
OCCN/N=C/1\C(=O)Nc2c1cccc2
Isomeric Smiles
C\1(=N/NCCO)/C(=O)Nc2c1cccc2
Calculated Properties
JChem
Acid pKa
9.937655
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.20128544
LogD (pH = 7.4)
0.20010866
Log P
0.20130344
Molar Refractivity
67.636
Polarizability
20.936827
Polar Surface Area
73.72
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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