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Chemistry

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Also known as:
Molecular Formula
C23H17BrIN3O3
Molecular Weight
590.2  g/mol
InChI Key
ZQKHBYNWPBMKLI-IDWBWBNWSA-N

Pancreatin
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 Weight 590.2 g/mol
Molecular Formula C23H17BrIN3O3
XLogP35.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass588.94980 g/mol
Monoisotopic Mass588.94980 g/mol
Topological Polar Surface Area83.7 A^2
Heavy Atom Count31
Formal Charge0
Complexity700
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count1
Covalently Bonded Unit Count1

API Reference Price

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12-May-2021
14-Nov-2024
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