Molecule

ID:114262

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O
Molecular Mass
179.21902
Exact Mass
179.10586205
Charge
0
InChI
InChI=1S/C9H13N3O/c13-9-5-4-8(10-11-9)12-6-2-1-3-7-12/h4-5H,1-3,6-7H2,(H,11,13)
InChIKey
XFJRVCBSSKKEQC-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(nn1)N1CCCCC1
Isomeric Smiles
n1c(N2CCCCC2)ccc(n1)O
Calculated Properties
JChem
Acid pKa
9.13295
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6172384
LogD (pH = 7.4)
1.6116658
Log P
1.6195632
Molar Refractivity
52.9429
Polarizability
18.782616
Polar Surface Area
49.25
Rotatable Bonds
1
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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