Molecule
ID:58283
General Information
Molecular Formula
C₅H₇N₃
Molecular Mass
109.12918
Exact Mass
109.06399724
Charge
0
InChI
InChI=1S/C5H7N3/c1-2-4(1)5-6-3-7-8-5/h3-4H,1-2H2,(H,6,7,8)
InChIKey
KTIRQJGWLMORDV-UHFFFAOYSA-N
Canonic Smiles
c1[nH]nc(n1)C1CC1
Isomeric Smiles
c1(nc[nH]n1)C1CC1
Calculated Properties
JChem
Acid pKa
11.964101
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.83465093
LogD (pH = 7.4)
0.8323836
Log P
0.8349033
Molar Refractivity
30.9431
Polarizability
10.988436
Polar Surface Area
41.57
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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