Molecule

ID:77759

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇N₃O₂
Molecular Mass
201.18148
Exact Mass
201.05382648
Charge
0
InChI
InChI=1S/C10H7N3O2/c14-10(15)8-5-12-9(13-6-8)7-1-3-11-4-2-7/h1-6H,(H,14,15)
InChIKey
GTKJGOOMSODGOU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc(nc1)c1ccncc1
Isomeric Smiles
n1c(ncc(c1)C(=O)O)c1ccncc1
Calculated Properties
JChem
Acid pKa
3.9162805
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.93136066
LogD (pH = 7.4)
-2.5388496
Log P
0.3536812
Molar Refractivity
63.2327
Polarizability
20.26538
Polar Surface Area
75.97
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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