Molecule

ID:58561

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₇N₃O₃
Molecular Mass
451.60098
Exact Mass
451.28349206
Charge
0
InChI
InChI=1S/C27H37N3O3/c1-32-26-11-7-6-10-25(26)30-18-16-29(17-19-30)24-14-15-28(20-22-8-4-3-5-9-22)21-23(24)12-13-27(31)33-2/h3-11,23-24H,12-21H2,1-2H3
InChIKey
OIJYVUARTLZTEQ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CCC1CN(CCC1N1CCN(CC1)c1ccccc1OC)Cc1ccccc1
Isomeric Smiles
c1(c(cccc1)OC)N1CCN(CC1)C1CCN(CC1CCC(=O)OC)Cc1ccccc1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
-1.0480908
LogD (pH = 7.4)
1.5495139
Log P
3.7161305
Molar Refractivity
133.1165
Polarizability
51.729828
Polar Surface Area
45.25
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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