1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-oxido-2-azoniatricyclo[3.3.1.03,7]nonane

2.1.2 InChI

InChI=1S/C8H13NO/c10-9-7-2-5-1-6(4-7)8(9)3-5/h5-9H,1-4H2

2.1.3 InChI Key

DMHIPMFJTVVEGZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1C2CC3CC1C(C2)[NH+]3[O-]

2.2 Create Date

2015-12-18

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₃NO
Molecular Weight	139.19 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	139.099714038 g/mol
Monoisotopic Mass	139.099714038 g/mol
Topological Polar Surface Area	21.5 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	171
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 55286-19-6