Molecule

ID:21569

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O
Molecular Mass
178.23096
Exact Mass
178.11061308
Charge
0
InChI
InChI=1S/C10H14N2O/c1-7(2)12-10(13)8-5-3-4-6-9(8)11/h3-7H,11H2,1-2H3,(H,12,13)
InChIKey
FWQYJOPJMIEKHZ-UHFFFAOYSA-N
Canonic Smiles
CC(NC(=O)c1ccccc1N)C
Isomeric Smiles
C(=O)(c1c(N)cccc1)NC(C)C
Calculated Properties
JChem
Acid pKa
15.513645
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.6409836
LogD (pH = 7.4)
1.6420062
Log P
1.6420192
Molar Refractivity
53.9009
Polarizability
19.823202
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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