Molecule

ID:33442

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅N₃O
Molecular Mass
181.2349
Exact Mass
181.12151212
Charge
0
InChI
InChI=1S/C9H15N3O/c10-6-8-11-9(13-12-8)7-4-2-1-3-5-7/h7H,1-6,10H2
InChIKey
POFAHYUTBXLOBQ-UHFFFAOYSA-N
Canonic Smiles
NCc1noc(n1)C1CCCCC1
Isomeric Smiles
n1c(onc1CN)C1CCCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.37189373
LogD (pH = 7.4)
1.2420843
Log P
1.5800612
Molar Refractivity
50.3011
Polarizability
19.058867
Polar Surface Area
64.94
Rotatable Bonds
2
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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