KS-176 100mg

CAT: 0628-A16195-100Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0628-A16195-100Size:100 mg

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CAS Number

1253452-78-6

Chemical Information

KS 176

structure in first source

CAS Number	1253452-78-6
PubChem CID	49779726
IUPAC Name	N-[4-(2-hydroxyethyl)phenyl]-2-[(4-nitrobenzoyl)amino]benzamide
Molecular Formula	C22H19N3O5
Molecular Weight	405.4
XLogP	3.5
Topological Polar Surface Area	124
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	30
Formal Charge	0
Complexity	592

SMILES

C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)CCO)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C22H19N3O5/c26-14-13-15-5-9-17(10-6-15)23-22(28)19-3-1-2-4-20(19)24-21(27)16-7-11-18(12-8-16)25(29)30/h1-12,26H,13-14H2,(H,23,28)(H,24,27)

InChIKey

LTWQQWSXYYXVGA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1253452-78-6

CID: 49779726

Formula: C22H19N3O5

MW: 405.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	405.4
XLogP3	3.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	405.13247072
Monoisotopic Mass	405.13247072
Topological Polar Surface Area	124 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	592
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