Molecule

ID:65762

General Information
Structure
MolImage
Molecular Formula
C₅H₉N₃O
Molecular Mass
127.14446
Exact Mass
127.07456192
Charge
0
InChI
InChI=1S/C5H9N3O/c1-2-9-5-3-4(6)7-8-5/h3H,2H2,1H3,(H3,6,7,8)
InChIKey
APZOMEQIPIJVMW-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(n[nH]1)N
Isomeric Smiles
[nH]1nc(cc1OCC)N
Calculated Properties
JChem
Acid pKa
13.308347
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.31989822
LogD (pH = 7.4)
0.331242
Log P
0.33138907
Molar Refractivity
35.2244
Polarizability
12.660041
Polar Surface Area
63.93
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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