Molecule

ID:28483

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O
Molecular Mass
219.28288
Exact Mass
219.13716218
Charge
0
InChI
InChI=1S/C12H17N3O/c16-12(10-15-8-6-13-7-9-15)14-11-4-2-1-3-5-11/h1-5,13H,6-10H2,(H,14,16)
InChIKey
CRWKCZVMUKINKH-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccc1)CN1CCNCC1
Isomeric Smiles
C(=O)(Nc1ccccc1)CN1CCNCC1
Calculated Properties
JChem
Acid pKa
13.501019
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.4543767
LogD (pH = 7.4)
-0.95335215
Log P
0.5665263
Molar Refractivity
65.1054
Polarizability
24.899645
Polar Surface Area
44.37
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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