Molecule

ID:12884

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀N₂O
Molecular Mass
256.3428
Exact Mass
256.15756327
Charge
0
InChI
InChI=1S/C16H20N2O/c19-16-10-12(11-17-13-6-2-1-3-7-13)14-8-4-5-9-15(14)18-16/h4-5,8-10,13,17H,1-3,6-7,11H2,(H,18,19)
InChIKey
YOLQBYKKRJNSRB-UHFFFAOYSA-N
Canonic Smiles
O=c1cc(CNC2CCCCC2)c2c([nH]1)cccc2
Isomeric Smiles
c1cc2c(cc1)c(cc(=O)[nH]2)CNC1CCCCC1
Calculated Properties
JChem
Acid pKa
13.763514
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.46877173
LogD (pH = 7.4)
0.35324836
Log P
2.7407348
Molar Refractivity
78.7822
Polarizability
29.851294
Polar Surface Area
41.13
Rotatable Bonds
3
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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