SARS-CoV-2 Mpro-IN-9

CAT: 0127-BUP04084-01Size: 5 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0127-BUP04084-01Size:5 mg

Selected

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

Quick Request Actions

CAS Number

2754370-99-3

Synonyms

SARS-CoV-2 Mpro IN 9, SARS-CoV-2 Mpro-IN 9

Purity

=98%

Smiles

O=C1C=2C(N=C(C=3C=CC=CC3)N1C=4C=CC=CC4)=CC(O)=C(O)C2O

Chemical Information

SARS-CoV-2 Mpro-IN-9

CAS Number	2754370-99-3
PubChem CID	168476162
IUPAC Name	5,6,7-trihydroxy-2,3-diphenylquinazolin-4-one
Molecular Formula	C20H14N2O4
Molecular Weight	346.3
XLogP	3.6
Topological Polar Surface Area	93.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	26
Formal Charge	0
Complexity	554

SMILES

C1=CC=C(C=C1)C2=NC3=CC(=C(C(=C3C(=O)N2C4=CC=CC=C4)O)O)O

InChI

InChI=1S/C20H14N2O4/c23-15-11-14-16(18(25)17(15)24)20(26)22(13-9-5-2-6-10-13)19(21-14)12-7-3-1-4-8-12/h1-11,23-25H

InChIKey

PNPMYLKONYDRLR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2754370-99-3

CID: 168476162

Formula: C20H14N2O4

MW: 346.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	346.3
XLogP3	3.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	346.09535693
Monoisotopic Mass	346.09535693
Topological Polar Surface Area	93.4 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	554
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