Molecule

ID:51682

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇NO₂
Molecular Mass
173.16808
Exact Mass
173.04767847
Charge
0
InChI
InChI=1S/C10H7NO2/c12-4-1-2-8-6-10-9(11-7-8)3-5-13-10/h3,5-7,12H,4H2
InChIKey
WDLPHXMCBCZIAL-UHFFFAOYSA-N
Canonic Smiles
OCC#Cc1cnc2c(c1)occ2
Isomeric Smiles
c1(cnc2c(c1)occ2)C#CCO
Calculated Properties
JChem
Acid pKa
14.077167
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0068051
LogD (pH = 7.4)
1.0070382
Log P
1.0070413
Molar Refractivity
44.818
Polarizability
18.851652
Polar Surface Area
46.26
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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