Molecule

ID:59262

General Information
Structure
Molecular Formula
C₉H₁₁N₅O
Molecular Mass
205.21654
Exact Mass
205.09636
Charge
0
InChI
InChI=1S/C9H11N5O/c1-5-3-6(2)14-7(4-5)11-8(13-14)9(15)12-10/h3-4H,10H2,1-2H3,(H,12,15)
InChIKey
HHPBRLMLJWPRHK-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)cc2n1nc(n2)C(=O)NN
Isomeric Smiles
c1(nn2c(n1)cc(cc2C)C)C(=O)NN
Calculated Properties
JChem
Acid pKa
12.5400305
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.2508157
LogD (pH = 7.4)
1.2511843
Log P
1.251192
Molar Refractivity
68.166
Polarizability
20.24307
Polar Surface Area
85.31
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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