Molecule

ID:115804

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅N₃O
Molecular Mass
181.2349
Exact Mass
181.12151212
Charge
0
InChI
InChI=1S/C9H15N3O/c10-9-12-11-8(13-9)6-5-7-3-1-2-4-7/h7H,1-6H2,(H2,10,12)
InChIKey
IBIWZAMYAVMDQJ-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(o1)CCC1CCCC1
Isomeric Smiles
o1c(nnc1CCC1CCCC1)N
Calculated Properties
JChem
Acid pKa
12.949698
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2351775
LogD (pH = 7.4)
1.2351769
Log P
1.235178
Molar Refractivity
51.3753
Polarizability
18.686346
Polar Surface Area
64.94
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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