Molecule

ID:114058

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₂
Molecular Mass
205.21324
Exact Mass
205.08512661
Charge
0
InChI
InChI=1S/C10H11N3O2/c11-5-6-13-10(14)4-3-8(12-13)9-2-1-7-15-9/h1-4,7H,5-6,11H2
InChIKey
BNEXADZVTPALNL-UHFFFAOYSA-N
Canonic Smiles
NCCn1nc(ccc1=O)c1ccco1
Isomeric Smiles
n1n(c(=O)ccc1c1occc1)CCN
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.0440369
LogD (pH = 7.4)
-1.6957392
Log P
-0.15317853
Molar Refractivity
55.9408
Polarizability
20.75282
Polar Surface Area
71.83
Rotatable Bonds
3
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
No Data Available
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Molecule Details
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References
Bioactivity
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