Molecule

ID:61010

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃
Molecular Mass
135.16646
Exact Mass
135.0796473
Charge
0
InChI
InChI=1S/C7H9N3/c8-7-9-4-5-2-1-3-6(5)10-7/h4H,1-3H2,(H2,8,9,10)
InChIKey
WTCJRQDRMMTPHC-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc2c(n1)CCC2
Isomeric Smiles
n1c(ncc2c1CCC2)N
Calculated Properties
JChem
Acid pKa
17.482431
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7642861
LogD (pH = 7.4)
0.78097975
Log P
0.781197
Molar Refractivity
39.8261
Polarizability
14.320567
Polar Surface Area
51.8
Rotatable Bonds
0
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
References
Bioactivity
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