Molecule

ID:136824

General Information
Structure
MolImage
Molecular Formula
C₃₇H₅₂Cl₂N₂O₁₁
Molecular Mass
771.72158
Exact Mass
770.29481585
Charge
0
InChI
InChI=1S/C37H40N2O6.2ClH.5H2O/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33;;;;;;;/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41);2*1H;5*1H2/t28-,29+;;;;;;;/m0......./s1
InChIKey
WMIZITXEJNQAQK-GGDSLZADSA-N
Canonic Smiles
COc1cc2CCN([C@@H]3c2cc1Oc1cc(ccc1O)C[C@@H]1c2c(CC[N+]1(C)C)cc(c(c2Oc1ccc(C3)cc1)O)OC)C.O.O.O.O.O.Cl.[Cl-]
Isomeric Smiles
CN1CCc2cc(c3cc2[C@@H]1Cc1ccc(cc1)Oc1c2c(cc(c1O)OC)CC[N+]([C@@H]2Cc1ccc(c(c1)O3)O)(C)C)OC.O.O.O.O.O.Cl.[Cl-]
Calculated Properties
JChem
Acid pKa
8.585149
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.65644765
LogD (pH = 7.4)
2.2013767
Log P
3.144135
Molar Refractivity
187.0636
Polarizability
67.55122
Polar Surface Area
80.62
Rotatable Bonds
2
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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