Molecule

ID:29994

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O₂
Molecular Mass
182.21966
Exact Mass
182.1055277
Charge
0
InChI
InChI=1S/C9H12N2O.H2O/c1-6-5-8(10)3-4-9(6)11-7(2)12;/h3-5H,10H2,1-2H3,(H,11,12);1H2
InChIKey
HTAZJOKUCWHCEX-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1C)N.O
Isomeric Smiles
N(c1c(cc(N)cc1)C)C(=O)C.O
Calculated Properties
JChem
Acid pKa
16.499006
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.87041444
LogD (pH = 7.4)
0.8951272
Log P
0.8954516
Molar Refractivity
50.6626
Polarizability
18.109587
Polar Surface Area
55.12
Rotatable Bonds
1
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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