Molecule

ID:58560

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₆N₂O₄
Molecular Mass
452.58574
Exact Mass
452.26750764
Charge
0
InChI
InChI=1S/C27H36N2O4/c1-31-25-15-21-11-14-29(19-23(21)16-26(25)32-2)24-12-13-28(17-20-7-5-4-6-8-20)18-22(24)9-10-27(30)33-3/h4-8,15-16,22,24H,9-14,17-19H2,1-3H3
InChIKey
STCFINHHCXKXIR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CCC1CN(CCC1N1CCc2c(C1)cc(c(c2)OC)OC)Cc1ccccc1
Isomeric Smiles
c12c(cc(c(c1)OC)OC)CN(CC2)C1CCN(CC1CCC(=O)OC)Cc1ccccc1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
-0.402522
LogD (pH = 7.4)
1.5889211
Log P
3.584581
Molar Refractivity
130.9533
Polarizability
51.177612
Polar Surface Area
51.24
Rotatable Bonds
9
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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