Molecule

ID:133995

General Information
Structure
MolImage
Molecular Formula
C₃₂H₄₃ClN₂O₉
Molecular Mass
635.14482
Exact Mass
634.26570865
Charge
0
InChI
InChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(21)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)/b11-9-,18-10-/t19-,23+,24-,25+,28-,31+,32+/m1/s1
InChIKey
OPQNCARIZFLNLF-NBLCDFCQSA-N
Canonic Smiles
CO[C@@H]1/C=C\C=C(\C)/Cc2cc(OC)c(c(c2)N(C(=O)C[C@@H]([C@]2([C@@H]([C@@H]([C@@H]3C[C@@]1(O)NC(=O)O3)C)O2)C)OC(=O)C(C)C)C)Cl
Isomeric Smiles
C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C\C=C(/Cc3cc(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@]3([C@@H]1O3)C)OC(=O)C(C)C)C)\C)OC)(NC(=O)O2)O
Calculated Properties
JChem
Acid pKa
11.392377
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
4.5826306
LogD (pH = 7.4)
4.582591
Log P
4.582631
Molar Refractivity
163.1607
Polarizability
64.1003
Polar Surface Area
136.16
Rotatable Bonds
5
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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