Molecule

ID:90464

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O
Molecular Mass
136.15122
Exact Mass
136.06366289
Charge
0
InChI
InChI=1S/C7H8N2O/c1-5-2-3-9-6(4-5)7(8)10/h2-4H,1H3,(H2,8,10)
InChIKey
VEDSTRYKPBORIS-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(ncc1)C(=O)N
Isomeric Smiles
n1c(cc(cc1)C)C(=O)N
Calculated Properties
JChem
Acid pKa
14.171892
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5053639
LogD (pH = 7.4)
0.5054839
Log P
0.5054854
Molar Refractivity
37.6487
Polarizability
14.0404625
Polar Surface Area
55.98
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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