Name: Name:4-{[(diaminomethylidene)amino]methyl}benzoic acid
Brand: Angene
SKU: AG01EK86
Rating: 90 (10 reviews)

4-{[(diaminomethylidene)amino]methyl}benzoic acid

CAS No.:

41651-87-0

Catalog Number:

AG01EK86

Molecular Formula:

C9H11N3O2

Molecular Weight:

193.2025

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Product Description

Catalog Number:

AG01EK86

Chemical Name:

4-{[(diaminomethylidene)amino]methyl}benzoic acid

CAS Number:

41651-87-0

Molecular Formula:

C9H11N3O2

Molecular Weight:

193.2025

MDL Number:

MFCD20542597

IUPAC Name:

4-[(diaminomethylideneamino)methyl]benzoic acid

InChI:

InChI=1S/C9H11N3O2/c10-9(11)12-5-6-1-3-7(4-2-6)8(13)14/h1-4H,5H2,(H,13,14)(H4,10,11,12)

InChI Key:

ZWKIKIJKGFTAAM-UHFFFAOYSA-N

SMILES:

NC(=NCc1ccc(cc1)C(=O)O)N

Properties

Complexity:

228

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

193.085g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

193.206g/mol

Monoisotopic Mass:

193.085g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

102A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.2

Literature

Title	Journal
Design and synthesis of benzoic acid derivatives as influenza neuraminidase inhibitors using structure-based drug design.	Journal of medicinal chemistry 19971205