Molecule

ID:89720

General Information
Structure
Molecular Formula
C₇H₆N₂O
Molecular Mass
134.13534
Exact Mass
134.04801282
Charge
0
InChI
InChI=1S/C7H6N2O/c1-3-6-4-9-7(10-2)5-8-6/h1,4-5H,2H3
InChIKey
CGBDPVUIUFCVQS-UHFFFAOYSA-N
Canonic Smiles
COc1ncc(nc1)C#C
Isomeric Smiles
n1cc(ncc1OC)C#C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.51137275
LogD (pH = 7.4)
0.51137286
Log P
0.51137286
Molar Refractivity
33.3212
Polarizability
13.64857
Polar Surface Area
35.01
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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