Molecule

ID:16096

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O
Molecular Mass
136.15122
Exact Mass
136.06366289
Charge
0
InChI
InChI=1S/C7H8N2O/c1-2-7-8-3-6(5-10)4-9-7/h3-5H,2H2,1H3
InChIKey
CBKMQAVGQAQPJI-UHFFFAOYSA-N
Canonic Smiles
CCc1ncc(cn1)C=O
Isomeric Smiles
n1c(ncc(c1)C=O)CC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.9114347
LogD (pH = 7.4)
0.9114576
Log P
0.9114579
Molar Refractivity
38.5576
Polarizability
14.051993
Polar Surface Area
42.85
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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