Kb NB 142-70 25mg

CAT: 0628-A12423-25Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0628-A12423-25Size:25 mg

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

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CAS Number

1233533-04-4

Chemical Information

kb-NB142-70

inhibitor of protein kinase D; structure in first source

CAS Number	1233533-04-4
PubChem CID	45258277
IUPAC Name	9-hydroxy-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one
Molecular Formula	C11H9NO2S2
Molecular Weight	251.3
XLogP	2.5
Topological Polar Surface Area	103
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Heavy Atom Count	16
Formal Charge	0
Complexity	300

SMILES

C1CSC2=C(C(=O)N1)SC3=C2C=C(C=C3)O

InChI

InChI=1S/C11H9NO2S2/c13-6-1-2-8-7(5-6)9-10(16-8)11(14)12-3-4-15-9/h1-2,5,13H,3-4H2,(H,12,14)

InChIKey

DHUAGGSHTKPOHU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1233533-04-4

CID: 45258277

Formula: C11H9NO2S2

MW: 251.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	251.3
XLogP3	2.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	251.00747088
Monoisotopic Mass	251.00747088
Topological Polar Surface Area	103 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	300
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