Molecule

ID:117854

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃N₃O
Molecular Mass
155.19762
Exact Mass
155.10586205
Charge
0
InChI
InChI=1S/C7H13N3O/c1-7(2,3)4-5-9-10-6(8)11-5/h4H2,1-3H3,(H2,8,10)
InChIKey
ZMJAXKZCBXJOSA-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1nnc(o1)N)(C)C
Isomeric Smiles
o1c(nnc1CC(C)(C)C)N
Calculated Properties
JChem
Acid pKa
12.915052
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6652445
LogD (pH = 7.4)
0.6652438
Log P
0.66524506
Molar Refractivity
43.8496
Polarizability
15.739646
Polar Surface Area
64.94
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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