Molecule
ID:43972
General Information
Molecular Formula
C₉H₉N₃O₂
Molecular Mass
191.18666
Exact Mass
191.06947654
Charge
0
InChI
InChI=1S/C9H9N3O2/c10-6-1-2-7-5(3-6)4-8(14-7)9(13)12-11/h1-4H,10-11H2,(H,12,13)
InChIKey
MAUALFRENAVLKU-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc2c(o1)ccc(c2)N
Isomeric Smiles
c1(oc2c(c1)cc(N)cc2)C(=O)NN
Calculated Properties
JChem
Acid pKa
12.696446
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.22583061
LogD (pH = 7.4)
-0.2224364
Log P
-0.22239101
Molar Refractivity
53.0395
Polarizability
20.109316
Polar Surface Area
94.28
Rotatable Bonds
1
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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