ISDA: 6SBR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: L5E

IUPAC Name: [(7~{S})-1,4-bis(bromanyl)-6,6-bis(oxidanyl)-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium

Formal Charge: 1

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(c1)CCCCC2

InChI: InChI=1S/C11H14/c1-2-6-10-8-4-5-9-11(10)7-3-1/h4-5,8-9H,1-3,6-7H2

InChI Key: HEOQXHNKRXRCTO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H14 Br2 N O2

Molecular weight: 352.042

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 3

Rotatable Bonds: 3

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[(7~{S})-1,4-bis(bromanyl)-6,6-bis(oxidanyl)-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C11H13Br2NO2/c12-8-2-3-9(13)7-5-11(15,16)10(14)4-1-6(7)8/h2-3,10,15-16H,1,4-5,14H2/p+1/t10-/m0/s1
InChIKey	InChI	1.03	JKSZJUHJLDPZJQ-JTQLQIEISA-O
SMILES_CANONICAL	CACTVS	3.385	[NH3+][C@H]1CCc2c(Br)ccc(Br)c2CC1(O)O
SMILES	CACTVS	3.385	[NH3+][CH]1CCc2c(Br)ccc(Br)c2CC1(O)O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c2c(c1Br)CC[C@@H](C(C2)(O)O)[NH3+])Br
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c2c(c1Br)CCC(C(C2)(O)O)[NH3+])Br

Chemical Database Mapping

Database	Reference ID
PubChem	145998274