Molecule

ID:105990

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₉ClN₆O₄
Molecular Mass
463.01446
Exact Mass
462.27213144
Charge
0
InChI
InChI=1S/C20H38N6O4.ClH/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22;/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23);1H
InChIKey
OQQYPQNFLLAILR-UHFFFAOYSA-N
Canonic Smiles
O=CC(NC(=O)C(NC(=O)C(NC(=O)C)CC(C)C)CC(C)C)CCCNC(=N)N.Cl
Isomeric Smiles
Cl.CC(C)CC(NC(=O)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C=O
Calculated Properties
JChem
Acid pKa
12.4916725
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
-2.8089597
LogD (pH = 7.4)
-2.8059762
Log P
-0.7743988
Molar Refractivity
124.3835
Polarizability
44.33278
Polar Surface Area
166.27
Rotatable Bonds
14
Lipinski's Rule of Five
false
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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