Molecule

ID:101600

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₅
Molecular Mass
189.21714
Exact Mass
189.10144538
Charge
0
InChI
InChI=1S/C9H11N5/c10-5-7-6-12-9(13-8(7)11)14-3-1-2-4-14/h6H,1-4H2,(H2,11,12,13)
InChIKey
CBQKWSSTGIRLMK-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnc(nc1N)N1CCCC1
Isomeric Smiles
n1c(ncc(c1N)C#N)N1CCCC1
Calculated Properties
JChem
Acid pKa
18.59688
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.86051375
LogD (pH = 7.4)
0.8639466
Log P
0.86399055
Molar Refractivity
55.3734
Polarizability
19.30729
Polar Surface Area
78.83
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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