Molecule

ID:125659

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₄N₂O₃
Molecular Mass
352.42686
Exact Mass
352.17869264
Charge
0
InChI
InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3
InChIKey
GRTOGORTSDXSFK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1=COC(C2C1CC1N(C2)CCc2c1[nH]c1c2cccc1)C
Isomeric Smiles
O=C(OC)C1=COC(C2CN3CCc4c([nH]c5ccccc45)C3CC12)C
Calculated Properties
JChem
Acid pKa
16.374712
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.4513834
LogD (pH = 7.4)
2.1309202
Log P
2.5527265
Molar Refractivity
99.8364
Polarizability
39.949436
Polar Surface Area
54.56
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
No Data Available
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Molecule Details
References
Bioactivity
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