Molecule

ID:88291

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅N₃O
Molecular Mass
181.2349
Exact Mass
181.12151212
Charge
0
InChI
InChI=1S/C9H15N3O/c1-3-4-5-7-6(2)11-9(10)12-8(7)13/h3-5H2,1-2H3,(H3,10,11,12,13)
InChIKey
VYCNDBQWMCGZAA-UHFFFAOYSA-N
Canonic Smiles
CCCCc1c(C)nc(nc1O)N
Isomeric Smiles
n1c(nc(c(c1C)CCCC)O)N
Calculated Properties
JChem
Acid pKa
13.496525
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.16869
LogD (pH = 7.4)
2.16898
Log P
2.1689854
Molar Refractivity
53.0988
Polarizability
19.345627
Polar Surface Area
72.03
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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