Molecule

ID:115775

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₃O₂
Molecular Mass
209.245
Exact Mass
209.11642674
Charge
0
InChI
InChI=1S/C10H15N3O2/c14-9-1-2-10(13-12-9)15-7-8-3-5-11-6-4-8/h1-2,8,11H,3-7H2,(H,12,14)
InChIKey
DASUTKIXZJYVFG-UHFFFAOYSA-N
Canonic Smiles
O=c1ccc(n[nH]1)OCC1CCNCC1
Isomeric Smiles
n1[nH]c(=O)ccc1OCC1CCNCC1
Calculated Properties
JChem
Acid pKa
8.45753
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.3474169
LogD (pH = 7.4)
-2.2682538
Log P
-1.3047326
Molar Refractivity
56.8987
Polarizability
21.628674
Polar Surface Area
62.72
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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