Molecule

ID:130922

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₈ClN₅O₃
Molecular Mass
469.96382
Exact Mass
469.18806746
Charge
0
InChI
InChI=1S/C24H27N5O3.ClH/c1-32-21-15-18(14-17-10-5-6-11-19(17)21)28-23(31)20(12-7-13-27-24(25)26)29-22(30)16-8-3-2-4-9-16;/h2-6,8-11,14-15,20H,7,12-13H2,1H3,(H,28,31)(H,29,30)(H4,25,26,27);1H/t20-;/m0./s1
InChIKey
HLUWKXWWJGXVBW-BDQAORGHSA-N
Canonic Smiles
COc1cc(NC(=O)[C@@H](NC(=O)c2ccccc2)CCCNC(=N)N)cc2c1cccc2.Cl
Isomeric Smiles
COc1cc(cc2c1cccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1.Cl
Calculated Properties
JChem
Acid pKa
12.919785
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
0.034759715
LogD (pH = 7.4)
0.038024075
Log P
2.138497
Molar Refractivity
135.2281
Polarizability
48.020092
Polar Surface Area
129.33
Rotatable Bonds
9
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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