Molecule

ID:2585

General Information
Structure
MolImage
Molecular Formula
C₃₁H₃₄Br₂N₄O₄
Molecular Mass
686.43406
Exact Mass
684.09467959
Charge
0
InChI
InChI=1S/C31H34Br2N4O4/c1-3-41-27-20-25(40-2)12-13-26(27)30-34-28(21-4-8-23(32)9-5-21)29(22-6-10-24(33)11-7-22)37(30)31(39)36-16-14-35(15-17-36)18-19-38/h4-13,20,28-29,38H,3,14-19H2,1-2H3/t28-,29-/m1/s1
InChIKey
PVRYEWOXWGDQHA-FQLXRVMXSA-N
Canonic Smiles
OCCN1CCN(CC1)C(=O)N1[C@H](c2ccc(cc2)Br)[C@H](N=C1c1ccc(cc1OCC)OC)c1ccc(cc1)Br
Isomeric Smiles
CCOc1cc(OC)ccc1C1=N[C@@H]([C@H](N1C(=O)N1CCN(CCO)CC1)c1ccc(Br)cc1)c1ccc(Br)cc1
Calculated Properties
JChem
Acid pKa
15.593097
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
4.226982
LogD (pH = 7.4)
5.428612
Log P
5.5192585
Molar Refractivity
166.8825
Polarizability
64.08883
Polar Surface Area
77.84
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.06
LOG S
-5.1
Solubility (Water)
5.47e-03 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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