1 2D Structure

2D Structure

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 Formula	C₉H₁₁NO₅
Molecular Weight	213.19 g/mol
XLogP3	-3.3
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	213.06372245 g/mol
Monoisotopic Mass	213.06372245 g/mol
Topological Polar Surface Area	129 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	229
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Dl-Threo-3,4-Dihydroxyphenylserine