1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-aminobenzoic acid;4-(aminomethyl)benzoic acid

2.1.2 InChI

InChI=1S/C8H9NO2.C7H7NO2/c9-5-6-1-3-7(4-2-6)8(10)11;8-6-3-1-2-5(4-6)7(9)10/h1-4H,5,9H2,(H,10,11);1-4H,8H2,(H,9,10)

2.1.3 InChI Key

UZEUHSIFVJICAT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC(=C1)N)C(=O)O.C1=CC(=CC=C1CN)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl4654815

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₆N₂O₄
Molecular Weight	288.30 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	288.11100700 g/mol
Monoisotopic Mass	288.11100700 g/mol
Topological Polar Surface Area	127 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	275
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

3-Aminobenzoic Acid;4-(Aminomethyl)Benzoic Acid