Molecule

ID:37544

General Information
Structure
Molecular Formula
C₈H₁₁N₃O
Molecular Mass
165.19244
Exact Mass
165.09021199
Charge
0
InChI
InChI=1S/C8H11N3O/c12-8-3-1-2-7(8)4-11-6-9-5-10-11/h5-7H,1-4H2
InChIKey
GPRWMSVIDJJDLK-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCC1Cn1cncn1
Isomeric Smiles
c1ncnn1CC1C(=O)CCC1
Calculated Properties
JChem
Acid pKa
19.396397
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.5387621
LogD (pH = 7.4)
0.539001
Log P
0.539004
Molar Refractivity
55.8698
Polarizability
16.67668
Polar Surface Area
47.78
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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