Molecule

ID:1438

General Information
Structure
MolImage
Molecular Formula
C₅₀H₅₇N₇ORu++
Molecular Mass
873.10388
Exact Mass
873.36680848
Charge
2
InChI
InChI=1S/C30H41N3O.2C10H8N2.Ru/c1-21-10-12-31-27(14-21)28-20-22(11-13-32-28)8-6-4-2-3-5-7-9-29(34)33-30-25-16-23-15-24(18-25)19-26(30)17-23;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h10-14,20,23-26,30H,2-9,15-19H2,1H3,(H,33,34);2*1-8H;/q3*-2;+8/b28-27-;2*10-9-;/t23-,24+,25-,26+,30-;;;
InChIKey
IGSCYCAKHRXAKK-KBBCMHLPSA-N
Canonic Smiles
O=C(N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@@H](C2)C3)CCCCCCCCc1ccn2c(=c3cc(C)ccn3[Ru+2]342(n2ccccc2=c2n4cccc2)n2ccccc2=c2n3cccc2)c1
Isomeric Smiles
Cc1cc2=c3cc(CCCCCCCCC(=O)N[C@H]4[C@@H]5C[C@@H]6C[C@@H](C5)C[C@@H]4C6)ccn3[Ru+2]34(n5ccccc5=c5ccccn35)(n3ccccc3=c3ccccn43)n2cc1
Calculated Properties
JChem
Acid pKa
16.126041
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
8.210611
LogD (pH = 7.4)
9.616114
Log P
9.7804
Molar Refractivity
250.4019
Polarizability
94.082146
Polar Surface Area
48.54
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation