Molecule

ID:106545

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₀N₆O₃
Molecular Mass
426.512
Exact Mass
426.23793885
Charge
0
InChI
InChI=1S/C22H30N6O3/c1-31-19-13-15(12-14-6-2-3-7-16(14)19)27-21(30)18(9-5-11-26-22(23)24)28-20(29)17-8-4-10-25-17/h2-3,6-7,12-13,17-18,25H,4-5,8-11H2,1H3,(H,27,30)(H,28,29)(H4,23,24,26)/t17-,18-/m0/s1
InChIKey
VCBSBIGZWZKYIY-ROUUACIJSA-N
Canonic Smiles
COc1cc(NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2)CCCNC(=N)N)cc2c1cccc2
Isomeric Smiles
COc1cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]2NCCC2)cc2c1cccc2
Calculated Properties
JChem
Acid pKa
12.492499
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
-4.8620486
LogD (pH = 7.4)
-3.742403
Log P
0.3720128
Molar Refractivity
129.9782
Polarizability
46.807667
Polar Surface Area
141.36
Rotatable Bonds
9
Lipinski's Rule of Five
false
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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