Molecule

ID:50257

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O₂
Molecular Mass
195.21842
Exact Mass
195.10077667
Charge
0
InChI
InChI=1S/C9H13N3O2/c13-9-10-4-3-8(12-9)11-6-7-2-1-5-14-7/h3-4,7H,1-2,5-6H2,(H2,10,11,12,13)
InChIKey
LLHPVGXBSBUVSC-UHFFFAOYSA-N
Canonic Smiles
Oc1nccc(n1)NCC1CCCO1
Isomeric Smiles
n1c(nccc1NCC1OCCC1)O
Calculated Properties
JChem
Acid pKa
13.335809
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.9098614
LogD (pH = 7.4)
0.91076875
Log P
0.91078085
Molar Refractivity
53.4112
Polarizability
19.503857
Polar Surface Area
67.27
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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