Molecule

ID:70117

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O
Molecular Mass
136.15122
Exact Mass
136.06366289
Charge
0
InChI
InChI=1S/C7H8N2O/c1-5-2-3-6(4-9-5)7(8)10/h2-4H,1H3,(H2,8,10)
InChIKey
IJXDURUAYOKSIS-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cn1)C(=O)N
Isomeric Smiles
C(=O)(c1ccc(nc1)C)N
Calculated Properties
JChem
Acid pKa
13.691925
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.29270455
LogD (pH = 7.4)
-0.26281172
Log P
-0.26241615
Molar Refractivity
37.571
Polarizability
14.037236
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
No Data Available
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Molecule Details
References
Bioactivity
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