Molecule

ID:15117

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O
Molecular Mass
219.28288
Exact Mass
219.13716218
Charge
0
InChI
InChI=1S/C12H17N3O/c1-10-4-2-3-5-11(10)14-12(16)15-8-6-13-7-9-15/h2-5,13H,6-9H2,1H3,(H,14,16)
InChIKey
WLBYPRUBXWTYBC-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCNCC1)Nc1ccccc1C
Isomeric Smiles
c1(NC(=O)N2CCNCC2)c(cccc1)C
Calculated Properties
JChem
Acid pKa
13.592957
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.9690045
LogD (pH = 7.4)
0.74437267
Log P
1.3022559
Molar Refractivity
65.1877
Polarizability
24.428486
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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