Molecule
ID:43350
General Information
Molecular Formula
C₉H₁₃N₅
Molecular Mass
191.23302
Exact Mass
191.11709544
Charge
0
InChI
InChI=1S/C9H13N5/c1-4-7-5(2)11-9-12-8(10)13-14(9)6(7)3/h4H2,1-3H3,(H2,10,13)
InChIKey
DJSYEDVPQDONMI-UHFFFAOYSA-N
Canonic Smiles
CCc1c(C)nc2n(c1C)nc(n2)N
Isomeric Smiles
c12n(c(c(c(n2)C)CC)C)nc(n1)N
Calculated Properties
JChem
Acid pKa
14.862759
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3512963
LogD (pH = 7.4)
1.3513337
Log P
1.3513342
Molar Refractivity
67.6347
Polarizability
19.797798
Polar Surface Area
69.1
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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