Graveoline

CAT: 0926-AAA48561-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-AAA48561-01Size:50 mg

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CAS Number

485-61-0

MDL Number

MFCD00236478

Smiles

CN1C2=CC=CC=C2C (=O) C=C1C3=CC4=C (C=C3) OCO4

Molecular Formula

C17H13NO3

Molecular Weight

279.29 g/mol

Controlled

Chemical Information

Graveoline

Graveoline is a member of quinolines.

CAS Number	485-61-0
PubChem CID	353825
IUPAC Name	2-(1,3-benzodioxol-5-yl)-1-methylquinolin-4-one
Molecular Formula	C17H13NO3
Molecular Weight	279.29
XLogP	3.1
Topological Polar Surface Area	38.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	21
Formal Charge	0
Complexity	461

SMILES

CN1C2=CC=CC=C2C(=O)C=C1C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C17H13NO3/c1-18-13-5-3-2-4-12(13)15(19)9-14(18)11-6-7-16-17(8-11)21-10-20-16/h2-9H,10H2,1H3

InChIKey

COBBNRKBTCBWQP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 485-61-0

CID: 353825

Formula: C17H13NO3

MW: 279.29

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	279.29
XLogP3	3.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	279.08954328
Monoisotopic Mass	279.08954328
Topological Polar Surface Area	38.8 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	461
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

Catalog	Name
XG163695	Graveolone