Molecule

ID:134231

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₆Cl₃N₉O₂
Molecular Mass
564.93934
Exact Mass
563.20575448
Charge
0
InChI
InChI=1S/C22H33N9O2.3ClH/c23-17(7-3-11-28-21(24)25)19(32)31-18(8-4-12-29-22(26)27)20(33)30-16-10-9-14-5-1-2-6-15(14)13-16;;;/h1-2,5-6,9-10,13,17-18H,3-4,7-8,11-12,23H2,(H,30,33)(H,31,32)(H4,24,25,28)(H4,26,27,29);3*1H/t17-,18-;;;/m0.../s1
InChIKey
RNVXXFQJTJQVER-NCXIRTITSA-N
Canonic Smiles
NC(=N)NCCC[C@@H](C(=O)Nc1ccc2c(c1)cccc2)NC(=O)[C@H](CCCNC(=N)N)N.Cl.Cl.Cl
Isomeric Smiles
c1ccc2cc(ccc2c1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N.Cl.Cl.Cl
Calculated Properties
JChem
Acid pKa
12.844445
H Acceptors
9
H Donor
9
LogD (pH = 5.5)
-7.519249
LogD (pH = 7.4)
-5.8387327
Log P
-0.90579855
Molar Refractivity
149.3738
Polarizability
49.857857
Polar Surface Area
208.02
Rotatable Bonds
12
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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