Molecule

ID:2113

General Information
Structure
Molecular Formula
C₆H₉N₃
Molecular Mass
123.15576
Exact Mass
123.0796473
Charge
0
InChI
InChI=1S/C6H9N3/c1-4-3-8-5(2)9-6(4)7/h3H,1-2H3,(H2,7,8,9)
InChIKey
UXKNAXNFIYFMIB-UHFFFAOYSA-N
Canonic Smiles
Cc1ncc(c(n1)N)C
Isomeric Smiles
Cc1cnc(C)nc1N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.029727582
LogD (pH = 7.4)
0.8637737
Log P
0.9001918
Molar Refractivity
37.4018
Polarizability
13.204996
Polar Surface Area
51.8
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.4
LOG S
-0.44
Solubility (Water)
4.44e+01 g/l
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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