Molecule

ID:113659

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₇NO₃
Molecular Mass
341.44398
Exact Mass
341.19909373
Charge
0
InChI
InChI=1S/C21H27NO3/c1-14(2)15-5-7-17(8-6-15)25-13-19-18-12-21(24-4)20(23-3)11-16(18)9-10-22-19/h5-8,11-12,14,19,22H,9-10,13H2,1-4H3
InChIKey
SXEUGKGJVRBMOH-UHFFFAOYSA-N
Canonic Smiles
COc1cc2C(NCCc2cc1OC)COc1ccc(cc1)C(C)C
Isomeric Smiles
c12cc(c(cc1CCNC2COc1ccc(cc1)C(C)C)OC)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3043412
LogD (pH = 7.4)
2.9223185
Log P
4.2049665
Molar Refractivity
99.9552
Polarizability
39.16927
Polar Surface Area
39.72
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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