Molecule

ID:115611

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₅N₅O₃
Molecular Mass
395.4549
Exact Mass
395.19573969
Charge
0
InChI
InChI=1S/C21H25N5O3/c1-29-13-5-10-24-14-17(20(27)25-11-8-22-9-12-25)19-18(15-24)21(28)26(23-19)16-6-3-2-4-7-16/h2-4,6-7,14-15,22H,5,8-13H2,1H3
InChIKey
JAPPKUFPXIWMMO-UHFFFAOYSA-N
Canonic Smiles
COCCCn1cc(C(=O)N2CCNCC2)c2c(c1)c(=O)n(n2)c1ccccc1
Isomeric Smiles
c12c(c(C(=O)N3CCNCC3)cn(c2)CCCOC)nn(c1=O)c1ccccc1
Calculated Properties
JChem
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.7971436
LogD (pH = 7.4)
-0.08317771
Log P
0.47694352
Molar Refractivity
110.2932
Polarizability
41.776314
Polar Surface Area
77.48
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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