Molecule

ID:44523

General Information
Structure
Molecular Formula
C₉H₁₁N₅
Molecular Mass
189.21714
Exact Mass
189.10144538
Charge
0
InChI
InChI=1S/C9H11N5/c10-7-8-1-2-12-9(13-8)14-5-3-11-4-6-14/h1-2,11H,3-6H2
InChIKey
GCSQTXKOGMEAGM-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccnc(n1)N1CCNCC1
Isomeric Smiles
c1cnc(nc1C#N)N1CCNCC1
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.3642192
LogD (pH = 7.4)
-0.75078535
Log P
0.54258347
Molar Refractivity
53.2019
Polarizability
19.690376
Polar Surface Area
64.84
Rotatable Bonds
1
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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