Molecule

ID:3722

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁N₂O₃Re+
Molecular Mass
453.46644
Exact Mass
454.03272022
Charge
1
InChI
InChI=1S/C12H8N2.3CO.Re/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*1-2;/h1-8H;;;;/q-2;;;;+3
InChIKey
MJGBWBLYZOUDIT-UHFFFAOYSA-N
Canonic Smiles
[OH]#C[Re+]1(C#[OH])(C#[OH])n2cccc3c2c2n1cccc2cc3
Isomeric Smiles
[OH]#C[Re+]1(C#[OH])(C#[OH])n2cccc3ccc4cccn1c4c23
Calculated Properties
JChem
H Acceptors
0
H Donor
0
Molar Refractivity
112.8217
Polar Surface Area
6.48
Rotatable Bonds
0
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
1.86
LOG S
-2.5
Solubility (Water)
1.55e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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