Molecule

ID:29508

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₃NO₃
Molecular Mass
419.55582
Exact Mass
419.24604392
Charge
0
InChI
InChI=1S/C27H33NO3/c1-4-21(2)26-15-8-9-16-27(26)31-22(3)20-28-23-11-10-14-25(19-23)30-18-17-29-24-12-6-5-7-13-24/h5-16,19,21-22,28H,4,17-18,20H2,1-3H3
InChIKey
MYZVDWBHRSEPHR-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccccc1OC(CNc1cccc(c1)OCCOc1ccccc1)C)C
Isomeric Smiles
c1(c(C(CC)C)cccc1)OC(CNc1cc(OCCOc2ccccc2)ccc1)C
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
6.6753807
LogD (pH = 7.4)
6.682513
Log P
6.682605
Molar Refractivity
127.03
Polarizability
49.21609
Polar Surface Area
39.72
Rotatable Bonds
12
Lipinski's Rule of Five
false
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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