Molecule

ID:22807

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₂O₃
Molecular Mass
314.37888
Exact Mass
314.16304257
Charge
0
InChI
InChI=1S/C18H22N2O3/c1-12(2)13-4-7-15(8-5-13)23-11-18(21)20-16-10-14(19)6-9-17(16)22-3/h4-10,12H,11,19H2,1-3H3,(H,20,21)
InChIKey
BNHMRZHGYSQHPR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1NC(=O)COc1ccc(cc1)C(C)C)N
Isomeric Smiles
c1(NC(=O)COc2ccc(cc2)C(C)C)cc(N)ccc1OC
Calculated Properties
JChem
Acid pKa
11.566123
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.9357471
LogD (pH = 7.4)
2.985569
Log P
2.9862716
Molar Refractivity
92.2375
Polarizability
34.581192
Polar Surface Area
73.58
Rotatable Bonds
6
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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