Molecule

ID:105986

General Information
Structure
MolImage
Molecular Formula
C₆₆H₂₅₇Cl₂N₉O₂₄
Molecular Mass
1632.69868
Exact Mass
1630.85435551
Charge
0
InChI
InChI=1S/C22H27NO7.CH2O2.43CH4.2ClH.8H3N.15H2O/c1-13(23-14(2)25)15-8-9-18(19(10-15)28-16-6-4-3-5-7-16)29-21-11-17(26)22(27)20(12-24)30-21;2-1-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-10,13,17,20-22,24,26-27H,11-12H2,1-2H3,(H,23,25);1H,(H,2,3);43*1H4;2*1H;8*1H3;15*1H2
InChIKey
ARNOCQCQWLXLRG-UHFFFAOYSA-N
Canonic Smiles
C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.N.N.N.N.N.N.N.N.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.Cl.Cl.OCC1OC(CC(C1O)O)Oc1ccc(cc1Oc1ccccc1)C(NC(=O)C)C.OC=O.C.C.C.C.C.C.C.C.C.C.C.C.C.C
Isomeric Smiles
C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.N.N.N.N.N.N.N.N.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.Cl.Cl.CC(NC(=O)C)c1ccc(OC2CC(O)C(O)C(CO)O2)c(Oc2ccccc2)c1.OC=O
Calculated Properties
JChem
Acid pKa
13.059998
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
1.1637275
LogD (pH = 7.4)
1.1637268
Log P
1.1637278
Molar Refractivity
107.2494
Polarizability
42.82453
Polar Surface Area
117.48
Rotatable Bonds
7
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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