1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

lithium;4-[2-(diethylamino)ethylcarbamoyl]-2-iodobenzoate

2.1.2 InChI

InChI=1S/C14H19IN2O3.Li/c1-3-17(4-2)8-7-16-13(18)10-5-6-11(14(19)20)12(15)9-10;/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,18)(H,19,20);/q;+1/p-1

2.1.3 InChI Key

CNMYRBKJCDLCHB-UHFFFAOYSA-M

2.1.4 Canonical SMILES

[Li+].CCN(CC)CCNC(=O)C1=CC(=C(C=C1)C(=O)[O-])I

2.2 Create Date

2008-06-02

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₈ILiN₂O₃
Molecular Weight	396.2 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	396.05222 g/mol
Monoisotopic Mass	396.05222 g/mol
Topological Polar Surface Area	72.5 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	340
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

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