Molecule

ID:118379

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₂O
Molecular Mass
252.31104
Exact Mass
252.12626314
Charge
0
InChI
InChI=1S/C16H16N2O/c17-14-8-9-15-13(11-14)7-4-10-18(15)16(19)12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10,17H2
InChIKey
OUQDZNUIDTTYFX-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1
Isomeric Smiles
N1(C(=O)c2ccccc2)c2c(cc(cc2)N)CCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5769706
LogD (pH = 7.4)
2.5846293
Log P
2.584728
Molar Refractivity
77.3184
Polarizability
28.878162
Polar Surface Area
46.33
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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