Molecule

ID:33438

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇N₃O
Molecular Mass
183.25078
Exact Mass
183.13716218
Charge
0
InChI
InChI=1S/C9H17N3O/c1-4-10-6-8-11-9(13-12-8)5-7(2)3/h7,10H,4-6H2,1-3H3
InChIKey
DXTPMUYJHKFJHL-UHFFFAOYSA-N
Canonic Smiles
CCNCc1noc(n1)CC(C)C
Isomeric Smiles
n1c(noc1CC(C)C)CNCC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.20894215
LogD (pH = 7.4)
1.5756077
Log P
1.7229713
Molar Refractivity
52.3986
Polarizability
19.779337
Polar Surface Area
50.95
Rotatable Bonds
5
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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