Molecule

ID:1999

General Information
Structure
Molecular Formula
C₂₈H₄₈Cu₂N₈++
Molecular Mass
623.82632
Exact Mass
622.25938858
Charge
2
InChI
InChI=1S/C28H48N8.2Cu/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36;;/h5-8H,1-4,9-26H2;;/q-6;2*+4
InChIKey
FXKCQEUBRKEWMQ-UHFFFAOYSA-N
Canonic Smiles
C1CN2CC[N@@+]3([Cu@]42N(C1)CCN4CCC3)Cc1ccc(cc1)C[N@@+]12CCCN3[Cu@@]42N(CC1)CCCN4CC3
Isomeric Smiles
C1CN2CCN3CCC[N@@+]4(CCN(C1)[Cu@@]234)Cc1ccc(C[N@@+]23CCCN4CCN5CCCN(CC2)[Cu@]345)cc1
Calculated Properties
JChem
Acid pKa
18.621817
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
-7.4386578
LogD (pH = 7.4)
-7.1487484
Log P
-7.144348
Molar Refractivity
151.4174
Polarizability
64.93306
Polar Surface Area
19.44
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.05
LOG S
-3.91
Solubility (Water)
8.64e-02 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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