Molecule

ID:132498

General Information
Structure
MolImage
Molecular Formula
C₄₆H₅₈Cl₂N₄O₁₈
Molecular Mass
1025.87472
Exact Mass
1024.3123164
Charge
0
InChI
InChI=1S/2C22H24N2O8.C2H6O.2ClH.H2O/c2*1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;1-2-3;;;/h2*4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);3H,2H2,1H3;2*1H;1H2/t2*7-,10?,14?,15-,17-,22-;;;;/m00..../s1
InChIKey
HALQELOKLVRWRI-ZVACAFRPSA-N
Canonic Smiles
CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2(C1[C@@H](O)C1[C@@H](C)c3cccc(c3C(=O)C1=C2O)O)O)O)C.CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2(C1[C@@H](O)C1[C@@H](C)c3cccc(c3C(=O)C1=C2O)O)O)O)C.CCO.O.Cl.Cl
Isomeric Smiles
CCO.C[C@H]1c2cccc(c2C(=O)C2=C([C@]3(C([C@H](C12)O)[C@@H](C(=C(C3=O)C(=O)N)O)N(C)C)O)O)O.C[C@H]1c2cccc(c2C(=O)C2=C([C@]3(C([C@H](C12)O)[C@@H](C(=C(C3=O)C(=O)N)O)N(C)C)O)O)O.O.Cl.Cl
Calculated Properties
JChem
Acid pKa
-2.235276
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
-4.28254
LogD (pH = 7.4)
-6.187371
Log P
-3.435637
Molar Refractivity
113.8919
Polarizability
43.13817
Polar Surface Area
181.62
Rotatable Bonds
4
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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