hCAIX-IN-5

CAT: 0607-BA7215-10Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0607-BA7215-10Size:10 mg

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

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CAS Number

2451479-57-3

Molecular Formula

C18H12FNO3

Molecular Weight

309.29

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

hCAIX-IN-5

CAS Number	2451479-57-3
PubChem CID	84223908
IUPAC Name	(E)-3-(4-fluorophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide
Molecular Formula	C18H12FNO3
Molecular Weight	309.3
XLogP	3.3
Topological Polar Surface Area	55.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	23
Formal Charge	0
Complexity	508

SMILES

C1=CC(=CC=C1/C=C/C(=O)NC2=CC3=C(C=C2)OC(=O)C=C3)F

InChI

InChI=1S/C18H12FNO3/c19-14-5-1-12(2-6-14)3-9-17(21)20-15-7-8-16-13(11-15)4-10-18(22)23-16/h1-11H,(H,20,21)/b9-3+

InChIKey

MJJVZWVJDKKFDF-YCRREMRBSA-N

Chemical Structure

2D Structure

CAS: 2451479-57-3

CID: 84223908

Formula: C18H12FNO3

MW: 309.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	309.3
XLogP3	3.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	309.08012141
Monoisotopic Mass	309.08012141
Topological Polar Surface Area	55.4 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	508
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes