Molecule

ID:11339

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅N₃O
Molecular Mass
181.2349
Exact Mass
181.12151212
Charge
0
InChI
InChI=1S/C9H15N3O/c10-8-6-9(13)11-12(8)7-4-2-1-3-5-7/h6-7H,1-5,10H2,(H,11,13)
InChIKey
WSKUESZJRGGBRL-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(nn1C1CCCCC1)O
Isomeric Smiles
c1c(nn(c1N)C1CCCCC1)O
Calculated Properties
JChem
Acid pKa
8.537452
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7508874
LogD (pH = 7.4)
1.7216687
Log P
1.7516336
Molar Refractivity
62.2237
Polarizability
19.12807
Polar Surface Area
64.07
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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