Molecule

ID:85682

General Information
Structure
Molecular Formula
C₁₁H₁₂N₂O
Molecular Mass
188.22578
Exact Mass
188.09496301
Charge
0
InChI
InChI=1S/C11H12N2O/c1-8-3-5-10(6-4-8)13-11(14)7-9(2)12-13/h3-6H,7H2,1-2H3
InChIKey
IOQOLGUXWSBWHR-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)N1N=C(CC1=O)C
Isomeric Smiles
N1(c2ccc(cc2)C)C(=O)CC(=N1)C
Calculated Properties
JChem
Acid pKa
13.44724
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.040122
LogD (pH = 7.4)
2.0401216
Log P
2.040122
Molar Refractivity
54.5337
Polarizability
20.64211
Polar Surface Area
32.67
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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