Molecule

ID:22630

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O
Molecular Mass
176.21508
Exact Mass
176.09496301
Charge
0
InChI
InChI=1S/C10H12N2O/c11-8-2-1-3-9(6-8)12-10(13)7-4-5-7/h1-3,6-7H,4-5,11H2,(H,12,13)
InChIKey
CAPDPGRIQUJAGR-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CC1)Nc1cccc(c1)N
Isomeric Smiles
C(=O)(C1CC1)Nc1cc(N)ccc1
Calculated Properties
JChem
Acid pKa
13.966241
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.148875
LogD (pH = 7.4)
1.1616608
Log P
1.1618265
Molar Refractivity
53.0206
Polarizability
19.300465
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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