IDO-IN-9 5mg

CAT: 0628-A19647-5Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0628-A19647-5Size:5 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1888378-12-8

Chemical Information

Ido-IN-9

CAS Number	1888378-12-8
PubChem CID	137231158
IUPAC Name	N'-(3-bromo-4-fluorophenyl)-4-[2-(N-cyano-S-methylsulfonimidoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
Molecular Formula	C13H13BrFN7O3S
Molecular Weight	446.26
XLogP	2.6
Topological Polar Surface Area	157
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	7
Heavy Atom Count	26
Formal Charge	0
Complexity	678

SMILES

CS(=NC#N)(=O)CCNC1=NON=C1C(=NC2=CC(=C(C=C2)F)Br)NO

InChI

InChI=1S/C13H13BrFN7O3S/c1-26(24,18-7-16)5-4-17-12-11(21-25-22-12)13(20-23)19-8-2-3-10(15)9(14)6-8/h2-3,6,23H,4-5H2,1H3,(H,17,22)(H,19,20)

InChIKey

GGHPYZYCOWLIBW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1888378-12-8

CID: 137231158

Formula: C13H13BrFN7O3S

MW: 446.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	446.26
XLogP3	2.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	7
Exact Mass	444.99680
Monoisotopic Mass	444.99680
Topological Polar Surface Area	157 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	678
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes