Molecule

ID:28518

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₅
Molecular Mass
191.23302
Exact Mass
191.11709544
Charge
0
InChI
InChI=1S/C9H13N5/c1-5-4-6(2)14(13-5)9-8(10)7(3)11-12-9/h4H,10H2,1-3H3,(H,11,12)
InChIKey
XABFKDQSDWJYFL-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(n(n1)c1n[nH]c(c1N)C)C
Isomeric Smiles
c1(n2nc(cc2C)C)c(c([nH]n1)C)N
Calculated Properties
JChem
Acid pKa
18.926744
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.65798545
LogD (pH = 7.4)
0.65925646
Log P
0.65927273
Molar Refractivity
58.0119
Polarizability
19.978542
Polar Surface Area
72.52
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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