Molecule

ID:57998

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀N₂O
Molecular Mass
256.3428
Exact Mass
256.15756327
Charge
0
InChI
InChI=1S/C16H20N2O/c1-10-15-13(8-16(2,3)9-14(15)19)18-12-7-5-4-6-11(12)17-10/h4-7,10,17-18H,8-9H2,1-3H3
InChIKey
PZLDDHZYPCCXCF-UHFFFAOYSA-N
Canonic Smiles
CC1Nc2ccccc2NC2=C1C(=O)CC(C2)(C)C
Isomeric Smiles
C12=C(Nc3c(NC2C)cccc3)CC(CC1=O)(C)C
Calculated Properties
JChem
Acid pKa
12.645021
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.194531
LogD (pH = 7.4)
2.2032266
Log P
2.203341
Molar Refractivity
80.8843
Polarizability
29.399412
Polar Surface Area
41.13
Rotatable Bonds
0
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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