Molecule

ID:136253

General Information
Structure
MolImage
Molecular Formula
C₃₆H₄₀BF₄N₃O₂RuS
Molecular Mass
766.6613128
Exact Mass
767.19139082
Charge
0
InChI
InChI=1S/C21H21N2O2S.C10H14.C5H5N.BF4.Ru/c1-16-12-14-19(15-13-16)26(24,25)23-21(18-10-6-3-7-11-18)20(22)17-8-4-2-5-9-17;1-8(2)10-6-4-9(3)5-7-10;1-2-4-6-5-3-1;2-1(3,4)5;/h2-15,20-21H,22H2,1H3;4-8H,1-3H3;1-5H;;/q-1;;;-1;+2/t20-,21-;;;;/m1..../s1
InChIKey
JXYHWMWYOCFNBE-ZPVXIRCVSA-N
Canonic Smiles
c1cccnc1.F[B-](F)(F)F.Cc1ccc(cc1)C(C)C.Cc1ccc(cc1)S(=O)(=O)N([C@@H]([C@@H](c1ccccc1)N)c1ccccc1)[Ru+]
Isomeric Smiles
[B-](F)(F)(F)F.Cc1ccc(cc1)S(=O)(=O)N([C@H](c1ccccc1)[C@@H](c1ccccc1)N)[Ru+].Cc1ccc(cc1)C(C)C.c1ccncc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6902931
LogD (pH = 7.4)
3.4066377
Log P
4.6233
Molar Refractivity
103.8692
Polarizability
45.59766
Polar Surface Area
63.4
Rotatable Bonds
6
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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