Molecule

ID:28351

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇N₃O
Molecular Mass
183.25078
Exact Mass
183.13716218
Charge
0
InChI
InChI=1S/C9H17N3O/c1-7-9(6-10-4-5-13)8(2)12(3)11-7/h10,13H,4-6H2,1-3H3
InChIKey
OVMWNXWEEXGYLR-UHFFFAOYSA-N
Canonic Smiles
OCCNCc1c(C)nn(c1C)C
Isomeric Smiles
c1(c(n(nc1C)C)C)CNCCO
Calculated Properties
JChem
Acid pKa
15.601624
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.3092813
LogD (pH = 7.4)
-1.6970644
Log P
-0.3997158
Molar Refractivity
64.2429
Polarizability
20.089657
Polar Surface Area
50.08
Rotatable Bonds
4
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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