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Chemistry

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Also known as:
Molecular Formula
C9H11NO5
Molecular Weight
213.19  g/mol
InChI Key
QXWYKJLNLSIPIN-JGVFFNPUSA-N

Dl-Threo-3,4-Dihydroxyphenylserine
1 2D Structure

Dl-Threo-3,4-Dihydroxyphenylserine

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S,3R)-2-azaniumyl-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
2.1.2 InChI
InChI=1S/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)/t7-,8+/m0/s1
2.1.3 InChI Key
QXWYKJLNLSIPIN-JGVFFNPUSA-N
2.1.4 Canonical SMILES
C1=CC(=C(C=C1C(C(C(=O)[O-])[NH3+])O)O)O
2.1.5 Isomeric SMILES
C1=CC(=C(C=C1[C@H]([C@@H](C(=O)[O-])[NH3+])O)O)O
2.2 Create Date
2006-07-28
3 Chemical and Physical Properties
Molecular Weight 213.19 g/mol
Molecular Formula C9H11NO5
XLogP3-3.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass213.06372245 g/mol
Monoisotopic Mass213.06372245 g/mol
Topological Polar Surface Area129 Ų
Heavy Atom Count15
Formal Charge0
Complexity229
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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