Molecule

ID:41891

General Information
Structure
Molecular Formula
C₁₀H₁₁N₅O
Molecular Mass
217.22724
Exact Mass
217.09636
Charge
0
InChI
InChI=1S/C10H11N5O/c1-7-3-2-4-9(13-7)15-5-8(12-6-15)10(16)14-11/h2-6H,11H2,1H3,(H,14,16)
InChIKey
BJIKGXYECGTJJL-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ncn(c1)c1cccc(n1)C
Isomeric Smiles
c1(ncn(c1)c1nc(ccc1)C)C(=O)NN
Calculated Properties
JChem
Acid pKa
13.720681
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.23795255
LogD (pH = 7.4)
-0.14571092
Log P
-0.1444
Molar Refractivity
69.945
Polarizability
21.904974
Polar Surface Area
85.83
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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