Molecule

ID:37937

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₂
Molecular Mass
164.16132
Exact Mass
164.05857751
Charge
0
InChI
InChI=1S/C8H8N2O2/c9-5-6-4-8(12-10-6)7-2-1-3-11-7/h1-4H,5,9H2
InChIKey
IKOFHZGPFRNEQZ-UHFFFAOYSA-N
Canonic Smiles
NCc1noc(c1)c1ccco1
Isomeric Smiles
c1(cc(no1)CN)c1occc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.2548869
LogD (pH = 7.4)
-0.56302214
Log P
0.17250468
Molar Refractivity
42.8558
Polarizability
17.508446
Polar Surface Area
65.19
Rotatable Bonds
2
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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