Molecule

ID:115610

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₃N₅O₃
Molecular Mass
381.42832
Exact Mass
381.18008962
Charge
0
InChI
InChI=1S/C20H23N5O3/c1-28-12-11-23-13-16(19(26)24-9-7-21-8-10-24)18-17(14-23)20(27)25(22-18)15-5-3-2-4-6-15/h2-6,13-14,21H,7-12H2,1H3
InChIKey
APCNVLYYGUBNAV-UHFFFAOYSA-N
Canonic Smiles
COCCn1cc(C(=O)N2CCNCC2)c2c(c1)c(=O)n(n2)c1ccccc1
Isomeric Smiles
c12c(c(C(=O)N3CCNCC3)cn(c2)CCOC)nn(c1=O)c1ccccc1
Calculated Properties
JChem
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.8570523
LogD (pH = 7.4)
-0.1431368
Log P
0.41698378
Molar Refractivity
105.4278
Polarizability
39.93916
Polar Surface Area
77.48
Rotatable Bonds
5
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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