Molecule

ID:67642

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O
Molecular Mass
176.21508
Exact Mass
176.09496301
Charge
0
InChI
InChI=1S/C10H12N2O/c1-8-7-12(11-10(8)13)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,13)
InChIKey
ZZEYCGJAYIHIAZ-UHFFFAOYSA-N
Canonic Smiles
CC1CN(NC1=O)c1ccccc1
Isomeric Smiles
N1(NC(=O)C(C1)C)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.2132015
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6001554
LogD (pH = 7.4)
1.600153
Log P
1.6001589
Molar Refractivity
60.6666
Polarizability
19.307207
Polar Surface Area
32.34
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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