BYK 204165 50mg

CAT: 0628-A15371-50Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0628-A15371-50Size:50 mg

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CAS Number

1104546-89-5

Chemical Information

PARP Inhibitor XIV

CAS Number	1104546-89-5
PubChem CID	25113764
IUPAC Name	(4Z)-4-[(1-methylpyrrol-2-yl)methylidene]isoquinoline-1,3-dione
Molecular Formula	C15H12N2O2
Molecular Weight	252.27
XLogP	1.6
Topological Polar Surface Area	51.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	19
Formal Charge	0
Complexity	430

SMILES

CN1C=CC=C1/C=C\2/C3=CC=CC=C3C(=O)NC2=O

InChI

InChI=1S/C15H12N2O2/c1-17-8-4-5-10(17)9-13-11-6-2-3-7-12(11)14(18)16-15(13)19/h2-9H,1H3,(H,16,18,19)/b13-9-

InChIKey

BTYSIDSTHDDAJW-LCYFTJDESA-N

Chemical Structure

2D Structure

CAS: 1104546-89-5

CID: 25113764

Formula: C15H12N2O2

MW: 252.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	252.27
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	252.089877630
Monoisotopic Mass	252.089877630
Topological Polar Surface Area	51.1 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	430
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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