Molecule

ID:125915

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₆N₄O₂
Molecular Mass
448.60034
Exact Mass
448.28382641
Charge
0
InChI
InChI=1S/C27H36N4O2/c1-20-3-10-26(31-13-11-29(2)12-14-31)25-19-22(6-9-24(20)25)28-27(32)21-4-7-23(8-5-21)30-15-17-33-18-16-30/h3-5,7-8,10,22H,6,9,11-19H2,1-2H3,(H,28,32)
InChIKey
IHDRUIHIJWCTIY-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1ccc(c2c1CC(CC2)NC(=O)c1ccc(cc1)N1CCOCC1)C
Isomeric Smiles
C1COCCN1c1ccc(cc1)C(=O)NC1CCc2c(C1)c(ccc2C)N1CCN(C)CC1
Calculated Properties
JChem
Acid pKa
15.779139
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.6810038
LogD (pH = 7.4)
3.4129817
Log P
3.963049
Molar Refractivity
136.0045
Polarizability
50.76685
Polar Surface Area
48.05
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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