Molecule

ID:40551

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₅O
Molecular Mass
217.22724
Exact Mass
217.09636
Charge
0
InChI
InChI=1S/C10H11N5O/c11-9-8(10(16)14-12)6-13-15(9)7-4-2-1-3-5-7/h1-6H,11-12H2,(H,14,16)
InChIKey
KCNDYIDCXSPGDF-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cnn(c1N)c1ccccc1
Isomeric Smiles
c1(c(cnn1c1ccccc1)C(=O)NN)N
Calculated Properties
JChem
Acid pKa
13.175687
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.52270836
LogD (pH = 7.4)
0.52358216
Log P
0.52359396
Molar Refractivity
61.9359
Polarizability
22.80725
Polar Surface Area
98.96
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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