Molecule

ID:61424

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O
Molecular Mass
205.2563
Exact Mass
205.12151212
Charge
0
InChI
InChI=1S/C11H15N3O/c15-11(14-8-6-12-7-9-14)13-10-4-2-1-3-5-10/h1-5,12H,6-9H2,(H,13,15)
InChIKey
YEQDVKYOHVLZPU-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCNCC1)Nc1ccccc1
Isomeric Smiles
N1(CCNCC1)C(=O)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
13.409238
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.4824258
LogD (pH = 7.4)
0.23095115
Log P
0.7888344
Molar Refractivity
60.1465
Polarizability
22.663597
Polar Surface Area
44.37
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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