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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 2-azaniumyl-3-(5-fluoro-1h-indol-3-yl)propanoate

Molecular Formula

C₁₁H₁₁FN₂O₂

Molecular Weight

222.22 g/mol

InChI Key

INPQIVHQSQUEAJ-UHFFFAOYSA-N

1 2D Structure

Dl-5-Fluorotryptophan

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-azaniumyl-3-(5-fluoro-1H-indol-3-yl)propanoate

2.1.2 InChI

InChI=1S/C11H11FN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)

2.1.3 InChI Key

INPQIVHQSQUEAJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC2=C(C=C1F)C(=CN2)CC(C(=O)[O-])[NH3+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2-azaniumyl-3-(5-fluoro-1h-indol-3-yl)propanoate

2.3 Create Date

2009-05-14

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₁FN₂O₂
Molecular Weight	222.22 g/mol
XLogP3	-0.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	222.08045576 g/mol
Monoisotopic Mass	222.08045576 g/mol
Topological Polar Surface Area	83.6 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	269
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1