KJ Pyr 9

CAT: 0024-sc-507276Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-507276Size:5 mg

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CAS Number

581073-80-5

Chemical Information

KJ Pyr 9

CAS Number	581073-80-5
PubChem CID	85855478
IUPAC Name	4-[2-(furan-2-yl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide
Molecular Formula	C22H15N3O4
Molecular Weight	385.4
XLogP	3.6
Topological Polar Surface Area	115
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	29
Formal Charge	0
Complexity	579

SMILES

C1=COC(=C1)C2=CC(=CC(=N2)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)C(=O)N

InChI

InChI=1S/C22H15N3O4/c23-22(26)16-5-3-14(4-6-16)17-12-19(15-7-9-18(10-8-15)25(27)28)24-20(13-17)21-2-1-11-29-21/h1-13H,(H2,23,26)

InChIKey

GTTDVYCKFQYVNN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 581073-80-5

CID: 85855478

Formula: C22H15N3O4

MW: 385.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	385.4
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	385.10625597
Monoisotopic Mass	385.10625597
Topological Polar Surface Area	115 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	579
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

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