Molecule

ID:50921

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O
Molecular Mass
161.16068
Exact Mass
161.05891186
Charge
0
InChI
InChI=1S/C8H7N3O/c9-8(12)5-1-2-6-7(3-5)11-4-10-6/h1-4H,(H2,9,12)(H,10,11)
InChIKey
FNLQDVXHDNFXIY-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccc2c(c1)nc[nH]2
Isomeric Smiles
n1c2cc(C(=O)N)ccc2[nH]c1
Calculated Properties
JChem
Acid pKa
11.770309
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.008567655
LogD (pH = 7.4)
0.108640224
Log P
0.110144295
Molar Refractivity
44.0469
Polarizability
17.47495
Polar Surface Area
71.77
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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