Pancreatin

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₂₃H₁₇BrIN₃O₃

Molecular Weight

590.2 g/mol

InChI Key

ZQKHBYNWPBMKLI-IDWBWBNWSA-N

1 2D Structure

Pancreatin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(2E,4E)-1-[2-[(4-bromo-5-iodofuran-2-yl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide

2.1.2 InChI

InChI=1S/C23H17BrIN3O3/c24-19-14-18(31-21(19)25)15-26-28-23(30)20(13-7-10-16-8-3-1-4-9-16)27-22(29)17-11-5-2-6-12-17/h1-15H,(H,27,29)(H,28,30)/b10-7+,20-13+,26-15?

2.1.3 InChI Key

ZQKHBYNWPBMKLI-IDWBWBNWSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)C=CC=C(C(=O)NN=CC2=CC(=C(O2)I)Br)NC(=O)C3=CC=CC=C3

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)/C=C/C=C(\C(=O)NN=CC2=CC(=C(O2)I)Br)/NC(=O)C3=CC=CC=C3

2.2 Create Date

2005-07-12

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₁₇BrIN₃O₃
Molecular Weight	590.2 g/mol
XLogP3	5.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	588.94980 g/mol
Monoisotopic Mass	588.94980 g/mol
Topological Polar Surface Area	83.7 A^2
Heavy Atom Count	31
Formal Charge	0
Complexity	700
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	1