Molecule

ID:24717

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₃O
Molecular Mass
149.14998
Exact Mass
149.05891186
Charge
0
InChI
InChI=1S/C7H7N3O/c8-10-7-9-5-3-1-2-4-6(5)11-7/h1-4H,8H2,(H,9,10)
InChIKey
QITJGSMHKVXOFR-UHFFFAOYSA-N
Canonic Smiles
NNc1nc2c(o1)cccc2
Isomeric Smiles
n1c(oc2c1cccc2)NN
Calculated Properties
JChem
Acid pKa
13.195556
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3878037
LogD (pH = 7.4)
1.3956562
Log P
1.395758
Molar Refractivity
41.9031
Polarizability
16.381577
Polar Surface Area
64.08
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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