Molecule

ID:124325

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O
Molecular Mass
175.18726
Exact Mass
175.07456192
Charge
0
InChI
InChI=1S/C9H9N3O/c10-8-7(9(13)12-11-8)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11)(H,12,13)
InChIKey
XXNNDXMUSRJAAB-UHFFFAOYSA-N
Canonic Smiles
O=C1NN=C(C1c1ccccc1)N
Isomeric Smiles
N1=C(C(C(=O)N1)c1ccccc1)N
Calculated Properties
JChem
Acid pKa
9.9904585
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.24199852
LogD (pH = 7.4)
0.24146044
Log P
0.2424549
Molar Refractivity
47.8809
Polarizability
18.19864
Polar Surface Area
67.48
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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