Molecule

ID:28174

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃N₃O
Molecular Mass
167.20832
Exact Mass
167.10586205
Charge
0
InChI
InChI=1S/C8H13N3O/c1-6-5-7(2)11(4-3-9)8(12)10-6/h5H,3-4,9H2,1-2H3
InChIKey
IDKKEJGBRLXUHN-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)nc(=O)n1CCN
Isomeric Smiles
c1(=O)n(c(cc(n1)C)C)CCN
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.6650603
LogD (pH = 7.4)
-2.3483832
Log P
-0.7615664
Molar Refractivity
48.2209
Polarizability
17.96136
Polar Surface Area
58.69
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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