Molecule

ID:77

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₄N₂O
Molecular Mass
308.41736
Exact Mass
308.1888634
Charge
0
InChI
InChI=1S/C20H24N2O/c1-14(2)22-13-7-12-20(19(21)23)17-10-5-3-8-15(17)16-9-4-6-11-18(16)20/h3-6,8-11,14,22H,7,12-13H2,1-2H3,(H2,21,23)
InChIKey
UCEWGESNIULAGX-UHFFFAOYSA-N
Canonic Smiles
CC(NCCCC1(C(=O)N)c2ccccc2c2c1cccc2)C
Isomeric Smiles
O=C(N)C1(CCCNC(C)C)c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
16.50598
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.029690318
LogD (pH = 7.4)
0.4556179
Log P
3.2623758
Molar Refractivity
94.0462
Polarizability
38.09791
Polar Surface Area
55.12
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.24
LOG S
-5.54
Solubility (Water)
8.96e-04 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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