6-Fluoro-5-methylchrysene - PubChem Public Chemical Database


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6-Fluoro-5-methylchrysene - Compound Summary (CID 47504)

Table of Contents

Compound Information

Substance Information

PubChem Compound Data

Properties Computed from Structure:

Molecular Weight	260.304923 [g/mol]
Molecular Formula	C₁₉H₁₃F
XLogP3-AA	6.1
H-Bond Donor	0
H-Bond Acceptor	1
Rotatable Bond Count	0
Exact Mass	260.100129
MonoIsotopic Mass	260.100129
Topological Polar Surface Area	0
Heavy Atom Count	20
Formal Charge	0
Complexity	352
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

PubChem Compound Data

Descriptors Computed from Structure:

IUPAC Name: 6-fluoro-5-methylchrysene
Canonical SMILES: CC1=C(C2=CC=CC=C2C3=C1C4=CC=CC=C4C=C3)F
InChI: InChI=1S/C19H13F/c1-12-18-14-7-3-2-6-13(14)10-11-16(18)15-8-4-5-9-17(15)
19(12)20/h2-11H,1H3

InChIKey: QVIRRVBPWMIWKD-UHFFFAOYSA-N

PubChem Compound Data

Compound Information:

CID 47504

Create Date: 2005-08-08

Similar Compounds: 6556 Links

Similar Conformers: 7359 Links View Conformers

PubChem Substance Data

Substance Information:

Substances: 4 Links

Category: [for same structure substances]

Biological Properties: 2 Links
DiscoveryGate ( 1 )

SID 8180248 - External ID: 47504

LeadScope ( 1 )

SID 49903530 - External ID: LS-53603

Substance Vendors: 1 Link
ChemSpider ( 1 )

SID 34712484 - External ID: 43220

Toxicology: 1 Link
ChemIDplus ( 1 )

SID 186780 - External ID: 064977464


	2D		3D

Compound ID	47504
Molecular Weight	260.304923 [g/mol]
Molecular Formula	C₁₉H₁₃F
XLogP3-AA	6.1
H-Bond Donor	0
H-Bond Acceptor	1

Links

NLM Toxicology Link

Chemical Structure Search


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