Molecule

ID:68039

General Information
Structure
MolImage
Molecular Formula
C₅H₇N₃
Molecular Mass
109.12918
Exact Mass
109.06399724
Charge
0
InChI
InChI=1S/C5H7N3/c6-4-1-2-8-5(7)3-4/h1-3H,(H4,6,7,8)
InChIKey
IFFLKGMDBKQMAH-UHFFFAOYSA-N
Canonic Smiles
Nc1ccnc(c1)N
Isomeric Smiles
c1(cc(ccn1)N)N
Calculated Properties
JChem
LogD (pH = 7.4)
-1.76
LogD (pH = 5.5)
-1.80
Log P
-0.31
Rotatable Bonds
0
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
9.88
Polar Surface Area
64.93
Polarizability
11.09
Molar Refractivity
33.62
LOG S
-0.37
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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