Molecule

ID:48560

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅N₃O
Molecular Mass
181.2349
Exact Mass
181.12151212
Charge
0
InChI
InChI=1S/C9H15N3O/c1-12(4-5-13)9-3-2-8(6-10)7-11-9/h2-3,7,13H,4-6,10H2,1H3
InChIKey
NEMNSFKBVXRXAZ-UHFFFAOYSA-N
Canonic Smiles
OCCN(c1ccc(cn1)CN)C
Isomeric Smiles
n1c(N(CCO)C)ccc(c1)CN
Calculated Properties
JChem
Acid pKa
15.577179
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.1068082
LogD (pH = 7.4)
-1.9708496
Log P
-0.106258795
Molar Refractivity
53.4089
Polarizability
20.074995
Polar Surface Area
62.38
Rotatable Bonds
4
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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