Molecule

ID:70979

General Information
Structure
Molecular Formula
C₃₁H₃₈Cl₂N₂ORu
Molecular Mass
626.62222
Exact Mass
626.14046821
Charge
0
InChI
InChI=1S/C21H26N2.C10H12O.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-8(2)11-10-7-5-4-6-9(10)3;;;/h9-12H,7-8H2,1-6H3;3-8H,1-2H3;2*1H;/q;;;;+2/p-2
InChIKey
ZRPFJAPZDXQHSM-UHFFFAOYSA-L
Canonic Smiles
CC(Oc1ccccc1C=[Ru+2]=C1N(CCN1c1c(C)cc(cc1C)C)c1c(C)cc(cc1C)C)C.[Cl-].[Cl-]
Isomeric Smiles
[Ru+2](=Cc1c(cccc1)OC(C)C)=C1N(CCN1c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C.[Cl-].[Cl-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
10.922999
LogD (pH = 7.4)
10.923
Log P
10.923
Molar Refractivity
148.2493
Polarizability
59.189434
Polar Surface Area
15.71
Rotatable Bonds
5
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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