Molecule

ID:13048

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O
Molecular Mass
219.28288
Exact Mass
219.13716218
Charge
0
InChI
InChI=1S/C12H17N3O/c13-10-8-9(12(14)16)4-5-11(10)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,13H2,(H2,14,16)
InChIKey
PMPIUPQQXZIRFH-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(ccc1N1CCCCC1)C(=O)N
Isomeric Smiles
c1c(c(cc(c1)C(=O)N)N)N1CCCCC1
Calculated Properties
JChem
Acid pKa
15.3913555
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.94506884
LogD (pH = 7.4)
0.95326465
Log P
0.95337015
Molar Refractivity
66.4074
Polarizability
23.91795
Polar Surface Area
72.35
Rotatable Bonds
2
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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