Molecule

ID:44850

General Information
Structure
MolImage
Molecular Formula
C₅H₉N₃
Molecular Mass
111.14506
Exact Mass
111.0796473
Charge
0
InChI
InChI=1S/C5H9N3/c1-2-4-3-5(6)8-7-4/h3H,2H2,1H3,(H3,6,7,8)
InChIKey
AXDGPQLEVYSXNL-UHFFFAOYSA-N
Canonic Smiles
CCc1cc(n[nH]1)N
Isomeric Smiles
[nH]1nc(cc1CC)N
Calculated Properties
JChem
Acid pKa
14.712282
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.33745936
LogD (pH = 7.4)
0.3692797
Log P
0.36970088
Molar Refractivity
32.9175
Polarizability
11.876178
Polar Surface Area
54.7
Rotatable Bonds
1
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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