Rac Etodolac-d3

CAT: 0926-BBC19746-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0926-BBC19746-01Size:1 mg

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CAS Number

1276197-46-6

Smiles

CCC1=CC=CC2=C1NC3=C2CCOC3 (CC) CC (=O) O

Molecular Formula

C17H18D3NO3

Molecular Weight

290.37 g/mol

Controlled

Chemical Information

rac Etodolac-d3

CAS Number	1276197-46-6
PubChem CID	71316688
IUPAC Name	2-[8-ethyl-1-(2,2,2-trideuterioethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
Molecular Formula	C17H21NO3
Molecular Weight	290.37
XLogP	2.8
Topological Polar Surface Area	62.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	21
Formal Charge	0
Complexity	399

SMILES

[2H]C([2H])([2H])CC1(C2=C(CCO1)C3=CC=CC(=C3N2)CC)CC(=O)O

InChI

InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/i2D3

InChIKey

NNYBQONXHNTVIJ-BMSJAHLVSA-N

Chemical Structure

2D Structure

CAS: 1276197-46-6

CID: 71316688

Formula: C17H21NO3

MW: 290.37

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	290.37
XLogP3	2.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	290.17097377
Monoisotopic Mass	290.17097377
Topological Polar Surface Area	62.3 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	399
Isotope Atom Count	3
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

Catalog	Name
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