Molecule

ID:104263

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₉ClN₄O₃
Molecular Mass
408.92226
Exact Mass
408.19281849
Charge
0
InChI
InChI=1S/C20H28N4O3.ClH/c1-13(23-20(26)17(22)9-5-6-10-21)19(25)24-15-11-14-7-3-4-8-16(14)18(12-15)27-2;/h3-4,7-8,11-13,17H,5-6,9-10,21-22H2,1-2H3,(H,23,26)(H,24,25);1H
InChIKey
VSJCNBHSKLAWGY-UHFFFAOYSA-N
Canonic Smiles
NCCCCC(C(=O)NC(C(=O)Nc1cc(OC)c2c(c1)cccc2)C)N.Cl
Isomeric Smiles
Cl.COc1c2ccccc2cc(NC(=O)C(C)NC(=O)C(N)CCCCN)c1
Calculated Properties
JChem
Acid pKa
12.490057
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-4.4978704
LogD (pH = 7.4)
-2.3946779
Log P
1.0189763
Molar Refractivity
106.2976
Polarizability
42.38635
Polar Surface Area
119.47
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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