Flazin

CAT: 0926-AEA04105-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-AEA04105-02Size:25 mg

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CAS Number

100041-05-2

Smiles

C1=CC=C2C (=C1) C3=CC (=NC (=C3N2) C4=CC=C (O4) CO) C (=O) O

Molecular Formula

C17H12N2O4

Molecular Weight

308.29 g/mol

Controlled

Chemical Information

Flazin

Flazin is a harmala alkaloid. It has a role as a metabolite.

CAS Number	100041-05-2
PubChem CID	5377686
IUPAC Name	1-[5-(hydroxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
Molecular Formula	C17H12N2O4
Molecular Weight	308.29
XLogP	2.1
Topological Polar Surface Area	99.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	23
Formal Charge	0
Complexity	460

SMILES

C1=CC=C2C(=C1)C3=CC(=NC(=C3N2)C4=CC=C(O4)CO)C(=O)O

InChI

InChI=1S/C17H12N2O4/c20-8-9-5-6-14(23-9)16-15-11(7-13(19-16)17(21)22)10-3-1-2-4-12(10)18-15/h1-7,18,20H,8H2,(H,21,22)

InChIKey

USBWYUYKHHILLZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 100041-05-2

CID: 5377686

Formula: C17H12N2O4

MW: 308.29

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	308.29
XLogP3	2.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	308.07970687
Monoisotopic Mass	308.07970687
Topological Polar Surface Area	99.4 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	460
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	1
Compound Is Canonicalized	Yes

Catalog	Name
NF182245-01	Flavin adenine dinucleotide
FF65962-01	Flavan

Catalog	Name
MBS5788194	Flazin