LS-35269 - PubChem Public Chemical Database


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LS-35269 - Compound Summary (CID 57801)

Table of Contents

Compound Information

Substance Information

PubChem Compound Data

Properties Computed from Structure:

Molecular Weight	374.2716 [g/mol]
Molecular Formula	C₁₉H₂₀BrNO₂
XLogP3-AA	4.9
H-Bond Donor	1
H-Bond Acceptor	3
Rotatable Bond Count	5
Tautomer Count	3
Exact Mass	373.067741
MonoIsotopic Mass	373.067741
Topological Polar Surface Area	36.6
Heavy Atom Count	23
Formal Charge	0
Complexity	370
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: 4-bromo-6-(diethylaminomethyl)-2-phenyl-1-benzofuran-5-ol
Canonical SMILES: CCN(CC)CC1=CC2=C(C=C(O2)C3=CC=CC=C3)C(=C1O)Br
InChI: InChI=1S/C19H20BrNO2/c1-3-21(4-2)12-14-10-17-15(18(20)19(14)22)11-16(23-
17)13-8-6-5-7-9-13/h5-11,22H,3-4,12H2,1-2H3

InChIKey: SZBNEVHYDNZXLW-UHFFFAOYSA-N

PubChem Compound Data

Compound Information:

CID 57801

Create Date: 2005-08-08

Similar Compounds: 12 Links

Similar Conformers: 13 Links View Conformers

PubChem Substance Data

Substance Information:

Substances: 4 Links

Category: [for same structure substances]

Biological Properties: 2 Links
DiscoveryGate ( 1 )

SID 8185430 - External ID: 57801

LeadScope ( 1 )

SID 49885214 - External ID: LS-35269

Substance Vendors: 1 Link
ChemSpider ( 1 )

SID 43115445 - External ID: 52093

Toxicology: 1 Link
ChemIDplus ( 1 )

SID 194787 - External ID: 100347635


	2D		3D

Compound ID	57801
Molecular Weight	374.2716 [g/mol]
Molecular Formula	C₁₉H₂₀BrNO₂
XLogP3-AA	4.9
H-Bond Donor	1
H-Bond Acceptor	3

Links

NLM Toxicology Link

Chemical Structure Search


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