Molecule

ID:25014

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₅
Molecular Mass
191.23302
Exact Mass
191.11709544
Charge
0
InChI
InChI=1S/C9H13N5/c1-3-14-6(2)7(5-11-14)8-4-9(10)13-12-8/h4-5H,3H2,1-2H3,(H3,10,12,13)
InChIKey
DLTSMRXZVGQMCC-UHFFFAOYSA-N
Canonic Smiles
CCn1ncc(c1C)c1[nH]nc(c1)N
Isomeric Smiles
c1(c2cc(n[nH]2)N)c(n(nc1)CC)C
Calculated Properties
JChem
Acid pKa
14.850598
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.58968204
LogD (pH = 7.4)
0.59435725
Log P
0.5944172
Molar Refractivity
68.5747
Polarizability
21.382662
Polar Surface Area
72.52
Rotatable Bonds
2
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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