NIK SMI1 1mg

CAT: 0628-A19308-1Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0628-A19308-1Size:1 mg

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CAS Number

1660114-31-7

Chemical Information

Nik smi1

CAS Number	1660114-31-7
PubChem CID	117902000
IUPAC Name	6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-methoxypyridine-2-carboxamide
Molecular Formula	C20H19N3O4
Molecular Weight	365.4
XLogP	0.9
Topological Polar Surface Area	106
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	27
Formal Charge	0
Complexity	654

SMILES

CN1CC[C@](C1=O)(C#CC2=CC(=CC=C2)C3=NC(=CC(=C3)OC)C(=O)N)O

InChI

InChI=1S/C20H19N3O4/c1-23-9-8-20(26,19(23)25)7-6-13-4-3-5-14(10-13)16-11-15(27-2)12-17(22-16)18(21)24/h3-5,10-12,26H,8-9H2,1-2H3,(H2,21,24)/t20-/m0/s1

InChIKey

LQSHXYHWYGKAMX-FQEVSTJZSA-N

Chemical Structure

2D Structure

CAS: 1660114-31-7

CID: 117902000

Formula: C20H19N3O4

MW: 365.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	365.4
XLogP3	0.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	365.13755610
Monoisotopic Mass	365.13755610
Topological Polar Surface Area	106 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	654
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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