Molecule
ID:21681
General Information
Molecular Formula
C₁₀H₁₁N₃O
Molecular Mass
189.21384
Exact Mass
189.09021199
Charge
0
InChI
InChI=1S/C10H11N3O/c11-12-10(14)7-13-6-5-8-3-1-2-4-9(8)13/h1-6H,7,11H2,(H,12,14)
InChIKey
UZEQJKVSNQPVDE-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)Cn1ccc2c1cccc2
Isomeric Smiles
n1(ccc2c1cccc2)CC(=O)NN
Calculated Properties
JChem
Acid pKa
12.9116535
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.6669456
LogD (pH = 7.4)
0.67020583
Log P
0.67024887
Molar Refractivity
54.4321
Polarizability
21.859417
Polar Surface Area
60.05
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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