Molecule

ID:51812

General Information
Structure
MolImage
Molecular Formula
C₉H₁₉N₃O₂
Molecular Mass
201.26606
Exact Mass
201.14772686
Charge
0
InChI
InChI=1S/C9H19N3O2/c1-2-10-9(14)12-5-3-11(4-6-12)7-8-13/h13H,2-8H2,1H3,(H,10,14)
InChIKey
PDZZIHDWNDTOAN-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)C(=O)NCC
Isomeric Smiles
C(=O)(N1CCN(CC1)CCO)NCC
Calculated Properties
JChem
Acid pKa
15.290922
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.540828
LogD (pH = 7.4)
-1.2858354
Log P
-1.1789801
Molar Refractivity
54.9237
Polarizability
21.097584
Polar Surface Area
55.81
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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