Molecule

ID:23530

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₀N₂O₂
Molecular Mass
354.4858
Exact Mass
354.23072821
Charge
0
InChI
InChI=1S/C22H30N2O2/c1-21(2,3)15-7-12-19(18(13-15)22(4,5)6)26-14-20(25)24-17-10-8-16(23)9-11-17/h7-13H,14,23H2,1-6H3,(H,24,25)
InChIKey
YHFBYBFKBYGXFB-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)N)COc1ccc(cc1C(C)(C)C)C(C)(C)C
Isomeric Smiles
c1(cc(C(C)(C)C)ccc1OCC(=O)Nc1ccc(N)cc1)C(C)(C)C
Calculated Properties
JChem
Acid pKa
12.792227
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.9801726
LogD (pH = 7.4)
4.9889317
Log P
4.9890466
Molar Refractivity
108.9153
Polarizability
41.205284
Polar Surface Area
64.35
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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