Molecule

ID:45276

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O
Molecular Mass
176.21508
Exact Mass
176.09496301
Charge
0
InChI
InChI=1S/C10H12N2O/c1-12-10(13)7-4-8-2-5-9(11)6-3-8/h2-7H,11H2,1H3,(H,12,13)/b7-4+
InChIKey
TZMLKEOEFBYKPK-QPJJXVBHSA-N
Canonic Smiles
CNC(=O)/C=C/c1ccc(cc1)N
Isomeric Smiles
C(=O)(/C=C/c1ccc(N)cc1)NC
Calculated Properties
JChem
Acid pKa
16.203693
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.7067894
LogD (pH = 7.4)
0.7236741
Log P
0.72389376
Molar Refractivity
54.4792
Polarizability
19.872637
Polar Surface Area
55.12
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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