Molecule

ID:13047

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O
Molecular Mass
219.28288
Exact Mass
219.13716218
Charge
0
InChI
InChI=1S/C12H17N3O/c13-9-4-5-11(10(8-9)12(14)16)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,13H2,(H2,14,16)
InChIKey
LUAYPIWXMDEQHJ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)C(=O)N)N1CCCCC1
Isomeric Smiles
c1(ccc(c(c1)C(=O)N)N1CCCCC1)N
Calculated Properties
JChem
Acid pKa
14.944446
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.8110475
LogD (pH = 7.4)
0.95125306
Log P
0.95337015
Molar Refractivity
66.4074
Polarizability
23.918276
Polar Surface Area
72.35
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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