Molecule

ID:115888

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₅O
Molecular Mass
207.23242
Exact Mass
207.11201006
Charge
0
InChI
InChI=1S/C9H13N5O/c1-5(2)14-6(3)4-7(13-14)8-11-12-9(10)15-8/h4-5H,1-3H3,(H2,10,12)
InChIKey
BOSRRBUCCLOYFI-UHFFFAOYSA-N
Canonic Smiles
CC(n1nc(cc1C)c1nnc(o1)N)C
Isomeric Smiles
c1(nn(c(c1)C)C(C)C)c1oc(nn1)N
Calculated Properties
JChem
Acid pKa
12.114137
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6214316
LogD (pH = 7.4)
0.6214266
Log P
0.6214345
Molar Refractivity
79.1074
Polarizability
20.91934
Polar Surface Area
82.76
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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