Molecule

ID:130887

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₇Cl₃N₆
Molecular Mass
541.90248
Exact Mass
540.13627793
Charge
0
InChI
InChI=1S/C14H13N3.C13H11N3.3ClH/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10;;;/h2-8H,1H3,(H3,15,16);1-7H,14-15H2;3*1H
InChIKey
MKLTXAHQKDVBLY-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)[n+](C)c1c(c2)ccc(c1)N.Nc1ccc2c(c1)nc1c(c2)ccc(c1)N.Cl.Cl.[Cl-]
Isomeric Smiles
C[n+]1c2cc(ccc2cc2c1cc(cc2)N)N.c1cc(cc2c1cc1ccc(cc1n2)N)N.Cl.Cl.[Cl-]
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.8081982
LogD (pH = 7.4)
-2.807895
Log P
-2.8078911
Molar Refractivity
72.1127
Polarizability
28.893906
Polar Surface Area
55.92
Rotatable Bonds
0
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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