Molecule

ID:58742

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃N₃O
Molecular Mass
167.20832
Exact Mass
167.10586205
Charge
0
InChI
InChI=1S/C8H13N3O/c1-6(2)4-7(12)8-9-5-10-11(8)3/h5-6H,4H2,1-3H3
InChIKey
NNJQBZQMBOWKAP-UHFFFAOYSA-N
Canonic Smiles
CC(CC(=O)c1ncnn1C)C
Isomeric Smiles
c1(ncnn1C)C(=O)CC(C)C
Calculated Properties
JChem
Acid pKa
16.612095
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.0819016
LogD (pH = 7.4)
1.0819023
Log P
1.0819023
Molar Refractivity
57.792
Polarizability
17.309217
Polar Surface Area
47.78
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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