Molecule

ID:5762

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃O
Molecular Mass
187.19796
Exact Mass
187.07456192
Charge
0
InChI
InChI=1S/C10H9N3O/c14-10(9-6-7-11-13-9)12-8-4-2-1-3-5-8/h1-7H,(H,11,13)(H,12,14)
InChIKey
WMZYZYFPPQOFKY-UHFFFAOYSA-N
Canonic Smiles
O=C(c1n[nH]cc1)Nc1ccccc1
Isomeric Smiles
O=C(Nc1ccccc1)c1cc[nH]n1
Calculated Properties
JChem
Acid pKa
10.505126
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.7551597
LogD (pH = 7.4)
1.7548316
Log P
1.755165
Molar Refractivity
54.9069
Polarizability
19.758137
Polar Surface Area
57.78
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.64
LOG S
-2.24
Solubility (Water)
1.07e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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